This is the plain text table.

Functional Type Dispersion Correction MAD MD RMSD SD MIN MAX 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61
Reference WFT none 0.0 0.00 0.00 0.00 0.00 0.00 -40.05 -37.71 -12.59 -17.04 -10.66 -12.66 -14.73 -10.51 -12.76 -21.20 -8.44 -2.79 -178.96 -42.33 -7.17 -193.43 -200.10 -203.09 -4.94 -27.02 -25.09 -46.70 -115.35 -46.37 -19.39 -47.73 -25.86 -28.77 -11.13 -141.32 -63.73 -49.75 -10.64 -0.65 -5.46 -49.04 -40.62 -27.70 -44.99 -24.51 -5.96 -26.96 -80.58 -66.15 -42.83 -33.27 -58.47 -4.24 -35.26 -2.74 -29.77 -42.72 -30.78 -12.33 -4.61 -13.65 -31.89 -39.30 -29.89 -66.00 -69.48
PBE GGA none 7.1 5.04 9.54 8.17 -10.96 22.16 -35.10 -34.85 -14.15 -17.28 -4.99 -17.11 -8.38 -14.33 -13.70 -21.88 -8.18 -0.03 -168.93 -29.11 -11.21 -173.26 -182.21 -184.87 -7.26 -30.35 -22.47 -29.52 -93.19 -46.87 -30.35 -46.35 -7.94 -9.92 -10.80 -142.20 -50.18 -49.86 -11.13 0.51 4.40 -53.45 -25.38 -24.88 -36.23 -19.72 -4.05 -12.57 -87.22 -77.07 -31.50 -28.42 -50.71 0.82 -32.21 -7.08 -21.08 -28.07 -27.39 -15.27 -4.01 -9.67 -30.98 -38.00 -14.81 -48.99 -51.71
PBE GGA D3 4.2 1.74 5.71 5.48 -7.90 17.26 -40.96 -33.59 -15.70 -21.11 -10.00 -18.99 -14.97 -12.17 -12.69 -15.35 -2.66 -1.76 -168.40 -38.11 -5.61 -180.90 -189.51 -191.97 -8.77 -33.45 -25.12 -40.80 -98.09 -51.94 -22.83 -44.30 -16.24 -18.17 -9.77 -141.25 -56.98 -48.71 -2.62 -0.80 3.00 -55.65 -37.83 -29.38 -40.88 -27.82 -5.38 -25.00 -85.47 -71.87 -44.95 -34.53 -62.99 -4.00 -31.94 -2.97 -30.03 -29.76 -27.83 -20.23 -3.30 -13.36 -32.79 -39.61 -27.30 -59.36 -68.08
PBE GGA D4 4.0 1.54 5.49 5.32 -7.56 16.02 -41.43 -33.38 -15.81 -20.94 -10.19 -18.74 -14.96 -12.26 -12.53 -15.28 -2.76 -1.85 -168.79 -39.44 -5.38 -181.11 -189.86 -192.19 -8.64 -34.58 -25.30 -40.98 -99.33 -52.18 -19.95 -44.49 -16.74 -18.93 -10.72 -142.63 -57.81 -48.69 -2.02 -0.85 3.05 -55.59 -38.70 -29.47 -42.03 -28.22 -5.55 -25.90 -84.49 -70.41 -45.91 -34.64 -61.98 -4.04 -31.53 -2.93 -31.28 -29.55 -27.29 -19.72 -3.37 -14.15 -33.39 -40.28 -28.45 -60.35 -68.85
revPBE GGA none 11.2 8.12 14.71 12.36 -24.69 30.56 -28.41 -36.13 -13.22 -12.37 -0.33 -11.51 -1.96 -14.28 -15.39 -30.39 -15.00 0.71 -166.77 -18.56 -14.44 -163.74 -172.83 -175.74 -2.97 -25.29 -21.94 -18.35 -84.80 -39.40 -44.08 -49.29 -4.38 -6.13 -9.50 -140.25 -41.71 -49.92 -17.44 1.56 6.42 -53.90 -15.87 -19.19 -34.65 -15.73 -3.26 -2.18 -84.27 -77.40 -22.00 -20.82 -50.90 6.56 -33.01 -11.92 -13.26 -29.24 -27.20 -9.45 -4.71 -7.59 -28.75 -36.42 -3.49 -37.98 -39.91
revPBE GGA D3 4.3 1.62 6.22 6.05 -15.15 21.31 -40.46 -33.23 -16.07 -20.00 -10.69 -16.65 -16.14 -9.55 -12.90 -15.61 -2.71 -2.41 -165.81 -35.65 -4.44 -180.28 -188.12 -190.81 -6.68 -32.10 -26.80 -41.68 -94.04 -49.89 -26.26 -45.74 -20.46 -22.32 -8.05 -137.94 -56.18 -47.49 -0.96 -0.97 3.35 -58.51 -41.15 -28.65 -42.81 -30.54 -6.08 -27.99 -80.61 -67.18 -47.57 -33.28 -73.62 -4.33 -32.16 -2.92 -30.16 -32.23 -28.05 -19.58 -3.00 -14.45 -32.30 -39.39 -29.23 -57.82 -71.59
revPBE GGA D4 4.2 1.61 5.88 5.71 -9.24 18.22 -41.85 -32.37 -15.79 -19.30 -10.95 -17.78 -16.45 -10.20 -12.07 -14.60 -2.53 -2.10 -167.13 -38.46 -5.49 -179.49 -186.88 -190.00 -7.44 -35.08 -25.70 -41.80 -97.14 -51.54 -16.35 -46.31 -20.32 -22.73 -11.18 -141.67 -57.15 -47.96 -0.76 -0.81 3.21 -58.28 -41.51 -29.07 -43.88 -28.96 -6.00 -29.90 -79.87 -66.09 -48.75 -33.33 -65.29 -5.67 -30.67 -2.09 -32.39 -30.50 -26.48 -18.06 -2.99 -15.34 -33.16 -40.22 -30.85 -57.88 -70.44
BP86 GGA none 8.7 6.50 11.61 9.70 -14.56 24.77 -34.18 -34.62 -13.79 -15.22 -2.12 -14.79 -5.77 -13.89 -13.79 -24.53 -10.74 0.41 -167.15 -25.30 -13.35 -168.66 -177.20 -180.37 -6.10 -27.71 -22.42 -24.70 -91.61 -42.21 -33.95 -48.21 -5.29 -7.23 -11.48 -140.33 -46.01 -50.07 -13.39 0.86 5.64 -52.98 -21.78 -21.82 -35.97 -16.78 -3.97 -9.24 -85.51 -77.11 -27.69 -24.82 -50.14 2.47 -31.94 -8.62 -19.33 -27.51 -27.06 -14.01 -4.30 -9.03 -29.29 -35.87 -11.12 -44.37 -46.07
BP86 GGA D3 4.6 0.56 6.11 6.13 -18.41 15.45 -44.18 -32.45 -16.57 -22.15 -10.75 -17.68 -17.21 -9.77 -12.03 -13.14 -1.11 -2.64 -166.21 -40.04 -4.05 -183.07 -191.58 -193.82 -8.30 -33.60 -27.86 -44.27 -99.90 -50.10 -21.06 -44.92 -20.93 -22.85 -9.91 -138.74 -58.72 -47.32 1.48 -1.48 3.13 -56.61 -45.22 -29.12 -44.82 -32.37 -6.84 -30.45 -80.84 -66.10 -50.36 -35.68 -76.89 -5.25 -30.46 -2.19 -33.90 -31.01 -26.72 -23.23 -3.12 -15.83 -32.66 -38.97 -34.12 -63.10 -75.81
BP86 GGA D4 4.2 1.14 5.75 5.68 -11.43 14.75 -43.42 -32.53 -16.43 -20.83 -9.86 -16.72 -15.49 -10.74 -12.17 -14.93 -2.76 -2.41 -166.83 -40.92 -4.18 -180.55 -188.90 -191.40 -7.88 -33.95 -27.15 -41.88 -100.60 -49.69 -19.58 -45.32 -19.15 -21.38 -10.86 -140.98 -57.45 -48.11 0.49 -1.31 3.63 -56.09 -42.49 -28.56 -45.16 -30.63 -6.53 -29.20 -80.77 -66.20 -49.77 -34.09 -69.90 -4.33 -30.75 -2.56 -34.71 -30.26 -26.59 -20.76 -3.38 -16.08 -32.95 -39.38 -31.99 -62.03 -72.98
BLYP GGA none 11.7 9.15 15.61 12.75 -17.61 36.10 -34.67 -34.55 -14.49 -10.62 0.13 -10.22 -1.16 -12.08 -15.67 -27.28 -11.61 0.88 -165.25 -19.22 -14.78 -157.33 -164.63 -169.22 -5.56 -25.69 -25.52 -22.24 -88.60 -30.21 -36.99 -50.92 -0.47 -2.44 -11.44 -140.40 -37.90 -51.22 -12.36 1.16 8.29 -50.44 -13.96 -19.11 -37.31 -11.67 -4.04 -3.16 -87.34 -79.25 -21.93 -16.36 -38.67 3.81 -32.36 -8.94 -20.68 -29.72 -27.23 -10.03 -4.84 -7.92 -23.81 -30.70 -1.40 -39.12 -41.08
BLYP GGA D3 5.2 2.66 7.21 6.76 -8.04 19.45 -46.11 -31.87 -17.37 -18.30 -9.78 -14.39 -14.56 -7.26 -13.38 -13.53 -0.14 -2.32 -164.23 -35.28 -5.08 -173.98 -180.80 -184.63 -8.51 -32.50 -31.02 -44.51 -97.66 -39.58 -20.76 -47.52 -17.07 -19.08 -10.11 -138.30 -52.50 -48.31 3.83 -1.31 5.37 -54.75 -39.60 -27.70 -46.13 -27.46 -7.04 -27.49 -82.75 -67.96 -46.52 -28.60 -65.26 -5.74 -30.93 -1.17 -36.45 -33.16 -27.31 -20.36 -3.35 -14.98 -27.54 -34.02 -27.00 -59.14 -72.86
BLYP GGA D4 5.1 2.83 7.25 6.73 -8.47 20.73 -46.48 -31.53 -17.25 -17.27 -9.63 -14.29 -13.97 -7.94 -13.11 -13.82 -0.71 -2.16 -164.92 -37.23 -5.47 -172.70 -179.38 -183.37 -8.51 -34.22 -30.38 -43.59 -99.57 -40.09 -15.17 -48.12 -16.43 -18.92 -12.18 -141.16 -52.67 -48.86 3.74 -1.21 5.56 -54.54 -38.77 -27.75 -47.09 -26.10 -6.93 -28.04 -82.16 -67.15 -46.95 -27.91 -58.38 -6.04 -30.49 -0.88 -38.23 -32.07 -26.62 -18.35 -3.48 -15.72 -28.39 -34.96 -27.18 -59.01 -71.29
B97-D3 GGA D3 5.1 2.39 7.06 6.70 -9.81 22.33 -42.29 -32.09 -15.41 -23.98 -12.62 -4.97 -14.63 -8.53 -14.89 -24.05 -9.16 -2.69 -166.69 -34.07 -5.09 -175.09 -182.68 -186.71 -3.61 -31.12 -28.61 -40.76 -93.02 -44.19 -28.46 -47.05 -18.20 -19.99 -8.00 -137.82 -53.13 -48.98 2.05 -1.16 4.93 -57.62 -39.22 -26.17 -44.43 -27.82 -6.55 -22.51 -81.75 -68.15 -48.62 -30.16 -68.29 -4.12 -31.82 -1.05 -34.79 -34.01 -28.13 -17.66 -3.28 -14.50 -28.88 -35.46 -26.04 -56.81 -73.25
SCAN mGGA none 4.5 1.46 5.71 5.56 -13.00 11.63 -43.84 -32.45 -14.24 -20.75 -8.06 -25.66 -14.08 -13.01 -11.84 -10.87 0.98 -0.51 -176.65 -40.98 -9.68 -184.00 -191.35 -194.22 -13.74 -31.37 -29.11 -36.09 -109.19 -47.95 -15.47 -47.82 -14.38 -17.14 -12.38 -143.29 -58.34 -53.21 -6.46 -0.26 1.51 -48.20 -34.94 -33.47 -42.41 -21.91 -5.19 -21.75 -88.80 -75.25 -43.82 -33.32 -51.44 -5.56 -32.98 -1.96 -29.29 -34.15 -28.90 -23.21 -3.84 -12.27 -33.35 -41.45 -24.49 -60.25 -62.89
SCAN mGGA D3 4.1 0.30 5.33 5.37 -13.32 12.01 -45.89 -32.13 -14.88 -22.04 -9.66 -25.98 -16.08 -12.49 -11.63 -9.19 2.45 -1.26 -176.46 -44.60 -7.28 -186.02 -193.26 -196.13 -14.16 -32.15 -29.94 -39.80 -111.25 -49.88 -13.75 -46.75 -17.24 -19.93 -11.79 -143.20 -60.22 -52.99 -3.21 -0.72 1.17 -48.91 -38.98 -34.92 -44.36 -25.07 -5.52 -25.96 -88.56 -73.69 -49.48 -35.30 -55.09 -6.99 -33.18 -0.55 -33.19 -34.65 -29.25 -24.77 -3.67 -13.71 -33.85 -41.91 -28.58 -64.09 -68.79
SCAN mGGA D4 4.1 0.36 5.30 5.33 -13.03 11.58 -45.71 -32.14 -14.91 -21.82 -9.36 -25.70 -15.71 -12.59 -11.62 -9.62 2.00 -1.25 -176.67 -44.63 -7.11 -185.64 -192.95 -195.81 -14.02 -32.18 -29.92 -39.42 -111.34 -49.68 -13.71 -46.73 -17.05 -19.79 -11.78 -143.70 -60.05 -53.03 -3.22 -0.72 1.24 -48.67 -38.83 -34.70 -44.66 -25.18 -5.56 -25.79 -88.09 -73.18 -49.87 -35.00 -54.89 -6.64 -33.12 -0.76 -33.44 -34.70 -29.11 -24.50 -3.73 -13.86 -33.89 -41.99 -28.40 -64.27 -68.78
TPSS mGGA none 7.5 5.48 9.73 8.11 -10.44 21.02 -33.36 -34.09 -14.22 -16.32 -3.41 -14.64 -7.98 -9.69 -10.58 -20.26 -9.68 0.20 -169.29 -26.58 -14.33 -176.94 -185.44 -188.07 -8.38 -28.77 -26.98 -27.78 -95.58 -38.39 -26.60 -49.58 -6.11 -8.14 -12.51 -140.71 -51.94 -51.39 -12.64 0.77 3.79 -51.28 -23.81 -23.53 -39.78 -15.93 -4.37 -13.47 -85.91 -76.59 -27.28 -24.24 -47.24 2.17 -32.22 -9.22 -20.90 -30.76 -27.41 -16.59 -4.52 -9.86 -29.98 -36.50 -14.33 -47.95 -48.46
TPSS mGGA D3 3.7 1.08 4.85 4.77 -10.94 13.40 -41.03 -32.44 -16.31 -21.44 -10.02 -16.98 -16.66 -6.75 -9.27 -11.65 -2.37 -2.10 -168.56 -38.32 -6.96 -187.25 -195.39 -197.64 -10.26 -32.97 -30.72 -42.65 -101.95 -44.80 -16.71 -46.98 -17.40 -19.39 -11.14 -139.50 -61.09 -49.70 -1.33 -0.99 1.92 -54.11 -40.76 -29.35 -46.15 -27.08 -6.30 -29.78 -83.09 -69.12 -44.89 -32.33 -64.85 -4.03 -31.59 -3.92 -32.57 -33.21 -27.68 -23.26 -3.60 -14.87 -32.44 -38.71 -31.12 -61.85 -70.51
TPSS mGGA D4 3.7 0.90 4.82 4.78 -10.15 11.86 -41.65 -32.11 -16.38 -21.12 -10.28 -16.89 -16.73 -6.89 -8.99 -11.37 -2.37 -2.13 -169.06 -39.97 -6.87 -187.42 -195.60 -197.80 -10.23 -34.45 -30.73 -42.88 -103.49 -45.27 -12.58 -47.29 -17.71 -20.04 -12.49 -141.25 -62.08 -49.80 -0.78 -1.01 1.97 -54.11 -41.45 -29.60 -47.27 -27.00 -6.43 -31.04 -82.17 -67.73 -45.90 -32.40 -62.29 -4.34 -31.19 -3.68 -34.08 -32.77 -27.15 -22.48 -3.64 -15.70 -33.19 -39.53 -32.39 -62.75 -70.91
revTPSS mGGA none 6.4 4.32 8.04 6.84 -9.76 17.78 -32.79 -33.20 -14.68 -17.94 -5.09 -15.07 -10.50 -8.70 -8.06 -17.11 -9.05 -0.30 -168.60 -29.34 -13.17 -182.42 -191.12 -193.28 -9.62 -29.70 -25.61 -32.47 -98.29 -40.86 -21.67 -51.94 -8.79 -11.00 -12.94 -140.52 -56.19 -51.18 -12.77 0.49 1.22 -50.73 -26.80 -25.25 -41.79 -16.90 -4.72 -16.82 -85.90 -75.91 -28.66 -25.25 -48.98 1.77 -31.59 -9.04 -22.74 -30.14 -26.91 -19.10 -3.94 -10.37 -32.85 -39.42 -18.34 -51.85 -52.12
revTPSS mGGA D3 3.6 0.43 4.81 4.83 -12.66 11.73 -39.61 -31.74 -16.53 -22.46 -10.95 -17.19 -18.21 -6.11 -6.90 -9.47 -2.57 -2.34 -167.96 -39.79 -6.63 -191.50 -199.86 -201.71 -11.32 -33.39 -28.85 -45.66 -103.97 -46.63 -12.89 -49.61 -18.69 -20.86 -11.73 -139.43 -64.26 -49.73 -2.76 -1.06 -0.43 -53.26 -41.67 -30.44 -47.37 -26.64 -6.38 -31.30 -83.56 -69.47 -44.31 -32.41 -64.17 -3.77 -31.12 -4.30 -33.13 -32.24 -27.25 -24.99 -3.12 -14.77 -35.01 -41.36 -33.15 -64.11 -71.53
revTPSS mGGA D4 3.6 0.47 4.75 4.76 -11.64 11.22 -39.71 -31.60 -16.57 -21.97 -10.79 -16.72 -17.67 -6.48 -6.83 -9.97 -3.14 -2.32 -168.45 -40.96 -6.48 -190.81 -199.21 -201.10 -11.12 -34.24 -28.78 -45.08 -105.00 -46.66 -10.48 -49.86 -18.47 -20.87 -12.64 -141.02 -64.41 -49.98 -2.64 -1.05 -0.26 -53.04 -41.40 -30.34 -48.25 -26.39 -6.40 -31.52 -82.85 -68.51 -44.75 -32.02 -61.49 -3.53 -30.92 -4.39 -34.23 -31.93 -26.84 -23.97 -3.24 -15.37 -35.48 -41.91 -33.17 -64.49 -71.28
M06-L mGGA none 4.2 1.65 5.57 5.37 -11.78 12.42 -36.88 -34.81 -17.46 -23.76 -12.00 -7.50 -15.72 -9.25 -14.18 -23.82 -9.64 -1.41 -171.93 -36.56 -6.25 -181.89 -188.28 -193.94 -3.85 -29.35 -30.83 -39.25 -102.93 -44.61 -16.13 -53.76 -14.91 -17.06 -9.92 -141.55 -59.94 -50.48 -0.91 -1.76 1.20 -48.05 -31.04 -35.79 -45.69 -22.22 -6.18 -20.70 -92.13 -77.93 -39.80 -32.18 -51.91 -3.15 -32.50 -2.89 -32.42 -43.01 -28.85 -14.26 -3.31 -12.89 -30.77 -38.58 -23.64 -64.98 -73.19
M06-L mGGA D3 4.0 1.24 5.41 5.31 -11.94 11.50 -37.69 -34.77 -17.78 -24.17 -12.42 -7.45 -16.24 -9.20 -14.14 -23.59 -9.45 -1.82 -171.91 -37.90 -5.26 -182.22 -188.60 -194.27 -3.94 -29.42 -30.98 -40.38 -104.13 -45.53 -15.76 -53.19 -15.77 -17.94 -9.73 -141.82 -60.27 -50.51 0.60 -1.90 1.24 -48.22 -32.28 -36.18 -46.58 -23.43 -6.23 -21.91 -92.53 -77.68 -42.63 -32.79 -52.28 -3.58 -32.78 -2.38 -34.51 -43.03 -29.10 -14.79 -3.30 -13.42 -30.72 -38.53 -25.22 -66.35 -75.23
M06-L mGGA D4 3.9 0.91 5.22 5.18 -11.16 11.98 -38.15 -34.60 -17.92 -24.46 -12.86 -7.51 -16.78 -8.99 -14.04 -23.04 -9.00 -1.94 -171.96 -39.05 -4.47 -182.88 -189.24 -194.93 -4.05 -29.84 -31.33 -41.49 -104.44 -45.85 -15.01 -52.99 -16.67 -18.80 -9.50 -141.84 -61.01 -50.40 1.33 -2.06 1.04 -48.36 -33.55 -36.62 -47.21 -24.41 -6.40 -23.42 -91.74 -76.64 -44.04 -33.29 -53.97 -3.89 -32.66 -2.06 -35.40 -43.37 -29.06 -15.11 -3.23 -13.95 -31.10 -38.91 -26.22 -67.70 -77.14
B97M-D3 mGGA D3 3.6 -0.68 4.87 4.87 -12.71 11.05 -40.82 -34.36 -12.19 -19.70 -9.87 -15.79 -18.12 -8.06 -10.48 -16.38 -5.90 -1.84 -174.21 -40.50 -8.15 -186.38 -196.44 -200.34 -9.67 -32.24 -35.33 -47.85 -108.74 -45.97 -8.34 -51.03 -24.65 -28.27 -11.71 -143.15 -62.49 -48.06 -4.46 -1.00 -2.00 -50.70 -44.57 -36.47 -47.70 -29.04 -5.11 -30.68 -92.17 -78.08 -50.26 -33.82 -71.18 -4.62 -29.12 -4.19 -27.88 -41.65 -24.84 -23.98 -3.49 -14.14 -31.78 -40.63 -33.61 -64.38 -72.51
B97M-V mGGA VV10 3.4 1.05 4.67 4.59 -8.86 10.55 -38.75 -35.60 -13.24 -16.32 -9.37 -11.84 -14.14 -12.04 -11.92 -21.45 -9.54 -1.58 -175.06 -43.32 -6.69 -182.88 -190.57 -193.64 -9.17 -30.87 -30.14 -44.33 -108.59 -46.44 -10.81 -51.72 -15.49 -18.38 -12.01 -143.62 -58.03 -53.54 -5.77 -1.25 -2.69 -47.20 -35.14 -35.14 -47.04 -24.07 -4.93 -23.84 -89.44 -74.85 -47.03 -29.18 -48.49 -4.60 -32.12 -1.94 -33.75 -42.14 -27.91 -19.47 -3.86 -13.36 -30.71 -39.08 -24.66 -65.26 -69.87
r2SCAN mGGA none 4.2 2.31 5.75 5.30 -9.53 13.45 -40.56 -35.10 -14.33 -18.51 -8.80 -14.96 -12.63 -12.73 -13.10 -21.13 -8.02 -0.64 -174.90 -38.12 -10.17 -181.35 -189.19 -192.10 -7.23 -30.95 -28.40 -33.25 -104.90 -47.46 -19.87 -48.18 -13.02 -15.77 -12.42 -142.74 -56.62 -52.92 -6.70 -0.17 3.37 -48.46 -33.20 -29.96 -42.36 -21.05 -4.58 -18.83 -87.34 -74.39 -40.77 -32.14 -51.18 -3.72 -33.24 -3.40 -27.82 -32.93 -28.92 -21.86 -3.99 -11.81 -33.10 -39.80 -22.43 -57.94 -59.99
r2SCAN mGGA D3 3.3 0.82 4.49 4.45 -11.56 9.35 -43.12 -34.68 -15.15 -20.18 -10.80 -15.33 -15.15 -12.03 -12.83 -18.98 -6.15 -1.59 -174.68 -42.60 -7.17 -184.08 -191.82 -194.67 -7.71 -32.00 -29.56 -37.94 -107.45 -49.74 -17.71 -46.85 -16.82 -19.49 -11.65 -142.67 -59.11 -52.53 -2.58 -0.77 2.92 -49.32 -38.62 -31.73 -44.96 -25.30 -5.11 -24.13 -86.72 -72.04 -47.89 -34.67 -56.69 -5.43 -33.32 -1.72 -32.59 -33.66 -29.17 -23.89 -3.78 -13.70 -33.77 -40.43 -27.79 -62.95 -67.71
r2SCAN mGGA D4 3.4 0.90 4.54 4.49 -11.25 9.67 -42.98 -34.63 -15.07 -20.00 -10.71 -15.16 -14.98 -12.09 -12.76 -19.12 -6.36 -1.55 -174.91 -42.98 -6.94 -183.76 -191.43 -194.39 -7.67 -32.22 -29.51 -37.69 -106.96 -49.68 -16.90 -46.97 -16.58 -19.32 -11.83 -143.16 -59.03 -52.65 -2.75 -0.75 2.97 -49.12 -38.43 -31.75 -45.07 -24.98 -5.10 -24.28 -86.36 -71.66 -48.03 -34.38 -55.35 -5.26 -33.35 -1.76 -32.84 -33.69 -29.13 -23.58 -3.80 -13.72 -33.94 -40.62 -27.65 -63.14 -67.71
r2SCAN mGGA VV10 3.4 0.72 4.45 4.43 -12.19 9.89 -43.29 -34.62 -15.29 -20.38 -10.83 -15.89 -15.33 -12.10 -12.48 -18.32 -5.84 -1.52 -174.91 -43.18 -7.18 -185.55 -193.37 -196.08 -7.89 -32.76 -29.31 -38.36 -108.11 -50.35 -14.44 -47.18 -16.10 -18.88 -12.27 -143.35 -60.41 -52.56 -2.55 -0.79 2.57 -48.70 -38.89 -31.98 -44.83 -24.69 -5.22 -24.43 -86.21 -71.47 -47.35 -35.17 -54.86 -5.67 -32.99 -1.70 -32.72 -33.79 -28.90 -24.52 -3.77 -13.61 -34.51 -41.05 -28.42 -64.18 -67.13
revM06-L mGGA none 4.4 1.58 5.93 5.77 -12.23 14.82 -33.53 -37.61 -14.94 -24.79 -12.11 -6.82 -13.71 -11.89 -11.65 -24.61 -12.96 -1.45 -173.74 -37.85 -7.99 -179.10 -187.55 -191.98 -3.74 -26.42 -25.67 -39.27 -108.22 -45.34 -23.86 -55.89 -16.12 -18.74 -10.50 -145.66 -56.19 -55.09 -9.23 -1.22 -3.54 -46.39 -30.57 -39.93 -45.18 -17.88 -4.71 -12.14 -88.77 -74.88 -41.38 -28.06 -54.87 -3.49 -34.26 -3.75 -28.02 -41.69 -30.56 -20.11 -3.50 -11.22 -32.03 -39.84 -18.41 -62.28 -70.55
TPSS0 hybrid none 6.6 3.32 8.21 7.57 -13.50 19.67 -26.85 -42.49 -11.83 -13.85 -4.92 -9.03 -8.24 -12.76 -12.17 -29.57 -17.39 0.39 -186.67 -32.82 -15.18 -181.74 -191.05 -193.06 0.40 -25.08 -28.07 -27.03 -103.71 -42.31 -27.50 -50.67 -12.57 -15.17 -12.68 -141.12 -53.94 -52.86 -24.15 0.74 -7.06 -46.93 -26.58 -27.03 -41.95 -16.38 -4.55 -11.58 -88.00 -77.63 -31.86 -26.05 -50.02 -0.10 -34.73 -7.64 -20.77 -43.10 -29.52 -8.85 -5.56 -9.83 -29.14 -37.36 -17.38 -50.32 -52.31
TPSS0 hybrid D3 2.3 -0.94 2.98 2.86 -9.02 5.73 -34.32 -40.81 -13.76 -18.88 -11.33 -11.54 -16.82 -9.72 -10.76 -20.91 -10.16 -1.78 -186.00 -43.59 -8.57 -192.32 -201.42 -202.92 -1.45 -29.38 -31.69 -41.48 -109.82 -48.49 -17.48 -48.25 -23.46 -26.05 -11.69 -139.84 -63.27 -51.03 -13.45 -0.88 -8.89 -49.73 -43.13 -32.60 -47.90 -26.90 -6.41 -27.39 -85.22 -70.40 -48.33 -34.03 -67.49 -6.14 -33.94 -2.71 -31.33 -45.33 -29.67 -15.53 -4.64 -14.52 -31.56 -39.54 -33.92 -63.59 -73.23
TPSS0 hybrid D4 2.3 -0.85 2.91 2.80 -7.49 6.09 -34.28 -40.76 -13.82 -18.22 -11.07 -10.86 -16.04 -10.25 -10.80 -21.75 -10.95 -1.77 -186.45 -44.96 -8.27 -191.17 -200.29 -201.83 -1.16 -30.12 -31.56 -40.61 -110.88 -48.43 -15.39 -48.50 -23.20 -26.05 -12.52 -141.61 -63.05 -51.38 -13.35 -0.90 -8.67 -49.45 -42.60 -32.43 -48.90 -26.70 -6.43 -27.35 -84.55 -69.46 -48.88 -33.41 -64.24 -5.76 -33.83 -2.77 -32.75 -45.00 -29.27 -14.16 -4.80 -15.20 -32.02 -40.11 -33.73 -63.89 -72.86
TPSSh hybrid none 6.7 4.62 8.84 7.60 -10.92 19.49 -30.65 -37.42 -13.13 -15.26 -4.05 -11.91 -8.00 -10.97 -11.23 -24.45 -13.22 0.30 -176.71 -29.06 -14.72 -178.90 -187.69 -190.08 -5.05 -27.16 -27.32 -27.40 -98.76 -38.80 -27.24 -50.00 -8.79 -11.04 -12.41 -140.78 -52.68 -52.03 -17.40 0.78 -0.47 -49.79 -24.91 -24.51 -40.59 -16.12 -4.42 -12.52 -86.77 -77.07 -28.94 -24.94 -48.52 1.38 -33.55 -8.59 -20.73 -35.58 -28.52 -13.65 -4.93 -9.82 -29.71 -36.91 -15.63 -48.92 -49.99
TPSSh hybrid D3 2.6 0.29 3.35 3.37 -7.86 10.30 -38.09 -35.86 -15.23 -20.28 -10.44 -13.99 -16.35 -8.15 -10.02 -16.26 -6.23 -2.00 -176.00 -40.69 -7.32 -188.83 -197.34 -199.31 -6.78 -31.20 -31.07 -41.85 -105.06 -44.97 -17.98 -47.38 -19.99 -22.18 -10.94 -139.69 -61.51 -50.35 -6.23 -0.98 -2.27 -52.50 -41.59 -30.11 -47.07 -27.37 -6.35 -28.36 -83.89 -69.55 -46.42 -32.81 -66.34 -4.48 -32.90 -3.51 -32.31 -38.07 -28.70 -20.14 -4.08 -14.85 -32.11 -39.10 -32.06 -62.71 -71.88
TPSSh hybrid D4 2.6 0.24 3.27 3.29 -6.90 9.03 -38.51 -35.58 -15.24 -19.85 -10.56 -13.88 -16.24 -8.37 -9.79 -16.16 -6.38 -1.96 -176.51 -42.06 -7.33 -188.69 -197.16 -199.17 -6.76 -32.44 -30.95 -41.78 -106.32 -45.33 -14.29 -47.73 -19.88 -22.38 -12.20 -141.32 -62.19 -50.56 -5.97 -0.96 -2.18 -52.45 -41.70 -30.29 -47.88 -26.88 -6.39 -29.26 -83.19 -68.56 -46.99 -32.68 -63.04 -4.70 -32.65 -3.31 -33.55 -37.60 -28.32 -19.23 -4.12 -15.47 -32.73 -39.79 -32.72 -63.21 -71.69
PBE0 hybrid none 6.2 2.91 7.92 7.42 -12.45 18.27 -28.32 -42.98 -11.75 -14.55 -6.12 -10.40 -8.63 -16.27 -14.74 -31.69 -16.95 0.20 -187.30 -34.84 -12.88 -179.36 -188.94 -190.95 1.46 -26.25 -24.26 -28.42 -102.30 -48.08 -30.44 -48.27 -14.07 -16.60 -11.23 -142.28 -52.74 -51.71 -23.09 0.54 -6.43 -48.70 -28.20 -27.13 -39.24 -19.30 -4.32 -10.75 -88.81 -77.85 -35.10 -29.45 -53.46 -1.14 -34.87 -5.98 -20.91 -40.60 -29.67 -8.07 -5.12 -9.69 -30.12 -38.63 -18.12 -51.33 -55.04
PBE0 hybrid D3 2.7 -0.37 3.61 3.62 -8.24 8.18 -33.97 -41.82 -13.34 -18.35 -10.94 -11.94 -14.90 -14.19 -13.84 -25.60 -11.76 -1.57 -186.76 -43.73 -7.22 -186.77 -196.15 -197.86 0.16 -29.25 -27.06 -39.34 -107.18 -52.84 -23.62 -46.18 -22.52 -24.98 -10.10 -141.47 -59.35 -50.49 -14.59 -0.78 -7.75 -50.77 -40.69 -31.36 -44.17 -27.82 -5.72 -22.73 -86.81 -72.32 -48.52 -35.41 -66.71 -5.54 -34.48 -2.16 -29.81 -42.42 -29.89 -12.96 -4.48 -13.50 -31.91 -40.26 -30.48 -61.80 -71.57
PBE0 hybrid D4 2.6 -0.39 3.49 3.49 -8.19 7.59 -34.17 -41.68 -13.39 -18.01 -10.92 -11.65 -14.64 -14.39 -13.72 -25.80 -12.07 -1.57 -187.16 -44.75 -7.06 -186.51 -195.93 -197.64 0.28 -30.05 -27.03 -39.11 -108.06 -52.96 -21.40 -46.39 -22.45 -25.14 -10.87 -142.72 -59.71 -50.64 -14.39 -0.78 -7.65 -50.65 -40.73 -31.38 -44.90 -27.66 -5.76 -23.20 -86.17 -71.42 -49.01 -35.22 -64.65 -5.44 -34.32 -2.16 -30.75 -42.17 -29.59 -12.22 -4.55 -14.03 -32.34 -40.75 -30.83 -62.25 -71.56
B3LYP hybrid none 10.0 6.54 12.75 11.04 -15.17 28.57 -29.98 -41.40 -12.63 -9.87 -2.20 -5.38 -3.12 -13.84 -16.17 -34.09 -17.92 0.81 -180.72 -26.66 -15.06 -164.86 -172.82 -176.74 0.78 -23.69 -26.66 -24.11 -98.03 -32.77 -34.56 -51.47 -6.76 -9.18 -11.71 -141.29 -42.28 -52.70 -21.00 0.92 -1.49 -46.91 -18.91 -21.85 -40.11 -12.74 -4.44 -3.73 -89.60 -79.92 -27.62 -19.38 -41.55 1.10 -34.60 -6.89 -22.36 -39.69 -29.25 -5.94 -5.58 -8.49 -23.98 -32.02 -7.09 -43.80 -47.19
B3LYP hybrid D3 3.2 1.08 4.57 4.48 -6.23 14.68 -39.53 -39.20 -15.05 -16.32 -10.45 -8.75 -14.23 -9.83 -14.28 -22.75 -8.47 -1.89 -179.87 -40.11 -6.89 -178.74 -186.42 -189.65 -1.61 -29.36 -31.32 -42.66 -105.68 -40.58 -21.30 -48.54 -20.72 -23.15 -10.59 -139.57 -54.48 -50.24 -7.45 -1.14 -3.89 -50.50 -40.33 -28.97 -47.60 -26.09 -6.91 -23.98 -85.80 -70.46 -48.28 -29.63 -64.20 -6.72 -33.40 -0.56 -35.52 -42.56 -29.30 -14.60 -4.36 -14.43 -27.11 -34.83 -28.48 -60.65 -73.85
B3LYP hybrid D4 3.2 1.30 4.77 4.63 -7.17 16.18 -39.44 -39.10 -15.02 -15.36 -10.08 -8.13 -13.27 -10.52 -14.27 -23.67 -9.40 -1.80 -180.40 -41.53 -6.95 -177.25 -184.94 -188.22 -1.33 -30.38 -30.96 -41.38 -106.98 -40.56 -18.17 -48.99 -20.12 -22.92 -11.93 -141.86 -54.17 -50.70 -7.63 -1.08 -3.61 -50.19 -39.31 -28.73 -48.54 -25.29 -6.85 -23.77 -85.20 -69.68 -48.47 -28.77 -59.17 -6.40 -33.20 -0.63 -36.94 -41.90 -28.78 -12.74 -4.55 -15.09 -27.71 -35.56 -28.09 -60.54 -72.57
B3LYP hybrid VV10 3.0 1.26 4.19 4.03 -6.28 12.36 -39.11 -39.34 -15.11 -16.82 -9.37 -10.46 -13.09 -11.79 -13.14 -22.50 -9.36 -1.54 -180.96 -43.34 -6.80 -181.06 -189.03 -192.22 -2.66 -30.54 -28.52 -41.58 -108.39 -43.53 -13.73 -48.31 -16.44 -19.04 -12.11 -142.95 -56.52 -51.47 -9.07 -1.00 -4.69 -47.77 -37.30 -29.24 -46.24 -23.22 -6.37 -22.57 -86.86 -71.82 -46.38 -30.61 -51.86 -6.21 -33.68 -0.84 -35.77 -41.39 -29.24 -15.46 -4.67 -13.79 -29.50 -36.65 -27.07 -64.11 -68.90
M06 hybrid none 4.4 1.31 5.90 5.80 -11.68 14.85 -34.77 -38.29 -14.25 -23.58 -14.76 2.18 -14.80 -11.12 -14.30 -32.23 -17.92 -2.28 -184.06 -37.77 -8.47 -183.74 -192.67 -196.09 7.44 -28.23 -25.38 -41.14 -102.70 -44.09 -22.18 -50.14 -19.60 -21.49 -8.60 -144.77 -58.81 -49.49 -8.17 -1.27 -3.74 -50.73 -31.76 -25.71 -43.63 -22.48 -6.42 -13.45 -92.26 -77.80 -36.96 -34.09 -52.56 -3.27 -33.52 -2.12 -31.05 -47.68 -30.15 -5.92 -3.31 -12.42 -29.31 -36.54 -22.91 -63.89 -78.66
M06 hybrid D3 3.9 0.35 5.45 5.49 -14.07 15.03 -36.55 -38.17 -15.01 -24.77 -15.96 2.37 -16.17 -10.94 -14.23 -31.39 -17.16 -2.99 -183.92 -41.59 -5.59 -184.92 -193.82 -197.22 7.25 -28.62 -26.01 -44.02 -104.89 -45.87 -21.02 -48.96 -21.69 -23.71 -7.82 -144.96 -60.01 -49.57 -5.01 -1.71 -3.98 -51.24 -34.69 -27.03 -45.50 -25.14 -6.53 -16.54 -92.56 -76.67 -42.42 -35.65 -55.26 -4.12 -33.89 -1.18 -35.02 -48.19 -30.58 -7.16 -3.24 -13.79 -29.69 -36.92 -26.23 -67.12 -83.55
M06 hybrid D4 3.8 0.23 5.29 5.33 -14.88 14.74 -36.66 -37.95 -14.89 -24.66 -16.13 2.08 -16.50 -10.67 -14.06 -30.84 -16.78 -2.99 -184.08 -41.42 -5.98 -185.45 -194.32 -197.75 7.13 -29.10 -26.18 -44.51 -104.81 -45.83 -20.12 -49.18 -22.19 -24.07 -8.09 -145.10 -60.60 -49.33 -5.02 -1.72 -4.04 -51.25 -35.55 -27.02 -45.75 -25.52 -6.77 -17.48 -91.61 -75.84 -42.58 -35.81 -55.76 -4.42 -33.67 -0.90 -35.03 -48.23 -30.38 -7.19 -3.18 -13.96 -29.89 -37.10 -26.72 -67.77 -84.36
M06-2X hybrid none 6.4 0.39 8.90 8.97 -28.36 20.55 -25.41 -52.64 -14.41 -17.59 -13.57 5.77 -15.28 -11.23 -15.11 -37.29 -22.18 -1.28 -207.33 -44.33 -9.32 -184.71 -190.49 -193.95 15.61 -28.12 -21.02 -39.61 -115.21 -46.54 -4.56 -50.76 -22.73 -26.82 -12.28 -144.84 -60.41 -52.69 -24.63 -0.89 -20.35 -38.41 -32.64 -34.94 -46.99 -21.42 -6.29 -16.38 -88.85 -73.71 -42.53 -33.05 -46.25 -9.88 -34.64 1.44 -33.28 -56.59 -31.18 2.56 -4.76 -12.57 -23.23 -34.19 -20.14 -66.34 -75.71
M06-2X hybrid D3 6.4 0.04 8.80 8.88 -28.34 20.47 -26.13 -52.62 -14.70 -17.93 -13.93 5.83 -15.72 -11.20 -15.08 -37.12 -22.04 -1.65 -207.31 -45.46 -8.49 -184.97 -190.75 -194.22 15.53 -28.17 -21.15 -40.57 -116.30 -47.38 -4.26 -50.24 -23.49 -27.58 -12.15 -145.09 -60.68 -52.72 -23.29 -1.00 -20.30 -38.56 -33.71 -35.25 -47.79 -22.49 -6.33 -17.40 -89.24 -73.51 -45.06 -33.58 -46.44 -10.25 -34.89 1.89 -35.18 -56.58 -31.41 2.10 -4.76 -13.03 -23.15 -34.11 -21.53 -67.54 -77.49
M06-2X hybrid D4 6.3 -0.03 8.76 8.83 -28.38 20.47 -26.12 -52.57 -14.68 -17.89 -13.94 5.80 -15.74 -11.15 -15.07 -37.07 -22.00 -1.64 -207.34 -45.62 -8.32 -185.11 -190.89 -194.35 15.53 -28.31 -21.26 -40.73 -116.14 -47.34 -4.33 -50.19 -23.79 -27.87 -12.09 -145.10 -60.84 -52.64 -23.26 -1.04 -20.38 -38.52 -34.01 -35.27 -47.98 -22.86 -6.41 -17.82 -88.65 -73.01 -45.55 -33.56 -47.24 -10.24 -34.72 1.89 -35.31 -56.71 -31.28 2.12 -4.74 -13.16 -23.29 -34.26 -21.72 -67.97 -78.08
PW6B95 hybrid none 5.1 2.45 6.26 5.81 -10.50 11.69 -28.40 -42.84 -12.86 -13.64 -7.57 -5.64 -10.98 -10.00 -11.86 -28.40 -16.54 -0.44 -186.25 -34.08 -11.61 -184.41 -192.77 -194.98 2.01 -27.66 -27.30 -37.11 -103.66 -40.41 -19.83 -52.67 -15.83 -18.34 -11.69 -140.90 -57.74 -51.42 -21.14 -0.47 -10.41 -46.64 -29.69 -27.84 -42.04 -20.04 -5.63 -16.43 -88.27 -76.63 -35.02 -27.89 -52.14 -2.88 -34.06 -5.90 -22.90 -44.18 -29.97 -6.35 -5.01 -10.56 -28.19 -36.34 -19.94 -57.71 -60.01
PW6B95 hybrid D3 2.6 0.04 3.29 3.32 -6.95 8.08 -32.33 -42.10 -14.06 -16.40 -10.78 -6.42 -15.17 -8.54 -11.29 -24.51 -13.22 -1.79 -185.91 -40.10 -7.68 -189.74 -198.33 -200.05 1.32 -29.81 -29.57 -44.65 -107.27 -43.51 -15.83 -50.97 -22.30 -24.80 -10.93 -140.52 -62.50 -50.29 -15.02 -1.40 -11.26 -47.98 -39.03 -30.47 -46.04 -26.93 -6.73 -24.60 -86.52 -72.16 -44.72 -32.14 -63.75 -5.51 -33.49 -3.69 -29.01 -45.53 -29.75 -9.95 -4.63 -13.44 -29.43 -37.50 -29.08 -65.55 -72.27
PW6B95 hybrid D4 2.5 0.28 3.32 3.34 -7.25 7.75 -32.92 -41.74 -13.77 -16.19 -11.10 -7.16 -15.46 -8.61 -10.88 -23.76 -12.88 -1.63 -186.21 -41.11 -8.00 -189.55 -197.44 -199.85 0.84 -30.51 -28.51 -44.42 -108.28 -44.47 -11.64 -51.47 -20.94 -23.41 -12.11 -141.37 -62.87 -50.94 -15.24 -1.23 -11.24 -48.24 -37.99 -30.92 -45.52 -24.52 -6.30 -25.26 -87.01 -72.98 -44.67 -32.03 -55.75 -6.33 -33.91 -2.89 -29.86 -44.43 -30.23 -9.48 -4.59 -13.33 -29.82 -37.82 -28.52 -64.49 -70.00
MN15 hybrid none 4.0 0.54 5.45 5.46 -12.31 16.67 -29.28 -44.24 -11.83 -19.24 -14.21 4.01 -17.69 -6.74 -8.73 -29.48 -20.75 -2.42 -187.72 -41.32 -9.19 -189.86 -197.48 -200.76 9.18 -28.67 -22.51 -42.02 -107.45 -43.77 -11.60 -51.37 -22.55 -24.99 -10.47 -143.45 -63.11 -52.05 -18.92 -1.53 -16.75 -45.89 -39.34 -17.33 -44.32 -23.90 -5.89 -17.91 -85.34 -70.57 -44.34 -34.02 -59.11 -5.58 -31.84 -1.57 -30.89 -46.17 -29.02 -8.57 -3.80 -12.75 -29.26 -34.62 -31.07 -67.67 -76.95
ωB97X RS-hybrid none 4.9 1.31 6.35 6.26 -12.57 13.39 -27.09 -46.51 -11.93 -18.35 -10.44 -10.41 -11.63 -15.56 -16.94 -27.81 -10.88 -0.35 -186.34 -40.75 -8.91 -180.45 -189.64 -192.35 -0.36 -24.59 -30.27 -39.45 -108.25 -48.61 -24.05 -50.42 -20.84 -23.99 -10.37 -142.92 -54.35 -51.93 -23.01 -0.39 -14.27 -47.18 -31.03 -27.66 -43.56 -20.09 -5.72 -13.58 -92.85 -78.72 -40.35 -29.09 -45.56 -5.03 -34.95 -0.34 -30.52 -48.75 -29.89 -4.03 -5.39 -10.91 -26.76 -36.18 -22.66 -57.88 -66.82
ωB97X RS-hybrid D3 3.8 -1.05 4.95 4.88 -11.76 8.78 -31.49 -45.99 -13.83 -20.91 -13.97 -10.59 -15.47 -14.51 -16.68 -24.66 -7.98 -1.83 -186.04 -48.68 -2.76 -184.65 -193.59 -195.79 -1.16 -26.18 -32.44 -47.48 -112.37 -52.28 -19.41 -48.44 -26.46 -30.11 -8.60 -143.16 -58.48 -51.97 -15.48 -1.48 -15.35 -48.77 -39.06 -31.16 -47.53 -26.03 -6.60 -20.87 -92.34 -74.50 -51.49 -33.35 -53.03 -7.88 -35.10 2.76 -39.04 -50.62 -30.36 -7.20 -5.30 -13.99 -28.06 -37.49 -31.15 -66.04 -79.68
ωB97X RS-hybrid D4 4.2 0.41 5.39 5.42 -11.71 11.58 -28.65 -46.25 -12.47 -19.24 -11.55 -10.47 -13.01 -15.20 -16.74 -26.73 -9.98 -0.96 -186.35 -43.74 -6.84 -181.85 -191.00 -193.71 -0.61 -25.28 -30.93 -42.22 -110.02 -50.05 -22.47 -49.58 -23.03 -26.16 -9.93 -143.22 -55.80 -51.78 -20.36 -0.77 -14.49 -47.59 -34.21 -28.69 -45.38 -22.71 -6.02 -16.90 -92.30 -77.07 -45.15 -30.50 -48.28 -5.95 -35.06 0.65 -33.90 -49.20 -30.07 -5.09 -5.29 -12.20 -27.22 -36.63 -25.88 -61.14 -71.59
ωB97X-V RS-hybrid VV10 2.8 -0.43 3.90 3.91 -10.65 11.13 -28.91 -46.46 -12.72 -17.04 -10.93 -11.93 -14.17 -13.71 -14.43 -24.46 -10.03 -1.47 -186.39 -45.52 -6.93 -187.73 -197.05 -198.54 0.46 -26.37 -29.83 -45.28 -109.60 -52.58 -18.29 -48.86 -24.42 -27.55 -10.93 -142.83 -59.59 -51.69 -21.29 -0.75 -15.77 -47.97 -39.30 -30.18 -46.34 -23.94 -6.43 -21.59 -85.74 -70.53 -47.07 -32.16 -56.39 -6.73 -35.06 -0.53 -32.83 -48.92 -30.00 -8.18 -5.39 -13.11 -30.25 -38.87 -30.13 -63.87 -71.03
ωB97M-V RS-hybrid VV10 2.8 -0.29 3.97 3.99 -11.05 10.33 -29.72 -45.97 -12.00 -18.98 -11.62 -4.87 -15.47 -10.44 -11.89 -26.27 -14.38 -1.67 -185.60 -44.44 -6.96 -189.74 -198.25 -199.72 1.02 -26.92 -27.00 -46.06 -109.50 -48.53 -12.73 -47.94 -25.41 -28.55 -11.41 -141.99 -61.69 -50.93 -20.51 -0.85 -16.51 -46.16 -40.79 -33.20 -45.13 -25.08 -6.57 -22.26 -85.95 -70.20 -46.04 -32.44 -55.34 -7.55 -33.81 -0.22 -32.26 -49.16 -29.16 -8.73 -5.04 -13.44 -29.23 -36.69 -31.21 -66.24 -72.00
B2PLYP double-hybrid none 5.0 3.47 6.37 5.38 -7.73 13.20 -37.11 -37.94 -13.11 -13.60 -6.04 -7.81 -9.44 -11.75 -14.16 -28.92 -14.76 -0.73 -173.55 -34.50 -11.30 -182.12 -186.89 -190.24 -7.21 -27.40 -26.29 -35.88 -105.56 -38.99 -24.10 -49.60 -15.06 -17.93 -11.24 -141.76 -52.96 -50.24 -9.87 0.03 2.72 -47.46 -31.94 -15.61 -42.31 -19.83 -5.10 -18.03 -84.70 -72.75 -34.38 -27.10 -50.49 -0.28 -33.54 -5.76 -25.71 -37.00 -29.13 -12.10 -4.66 -11.11 -30.94 -38.40 -20.73 -55.74 -57.84
B2PLYP double-hybrid D3 2.3 0.67 3.09 3.04 -4.71 8.71 -41.90 -36.88 -14.35 -16.91 -10.13 -9.32 -14.90 -9.72 -13.26 -23.44 -10.18 -2.15 -173.13 -41.10 -7.29 -189.25 -194.14 -196.94 -8.25 -30.31 -28.85 -45.11 -109.52 -42.76 -17.87 -48.00 -22.39 -25.26 -10.76 -140.96 -59.24 -48.83 -3.02 -0.99 1.56 -49.23 -43.00 -18.99 -46.37 -27.00 -6.38 -28.03 -82.64 -67.73 -44.71 -32.35 -63.19 -3.93 -32.76 -2.92 -32.08 -38.46 -28.94 -16.60 -4.09 -14.19 -32.53 -39.86 -31.67 -64.45 -71.51
B2PLYP double-hybrid D4 2.3 0.90 3.22 3.11 -3.50 8.74 -41.75 -36.88 -14.36 -16.31 -9.86 -8.90 -14.22 -10.26 -13.35 -24.17 -10.82 -2.09 -173.44 -42.18 -6.94 -187.83 -192.44 -195.56 -8.18 -30.47 -28.44 -44.25 -110.06 -42.83 -16.67 -48.20 -21.59 -24.61 -11.11 -142.09 -58.53 -49.38 -3.12 -0.99 1.74 -49.01 -41.80 -18.96 -46.67 -26.24 -6.25 -27.77 -82.62 -67.73 -44.99 -31.65 -58.97 -3.78 -33.04 -2.71 -33.27 -38.15 -29.02 -15.37 -4.20 -14.46 -32.68 -40.06 -30.73 -64.18 -70.62
B2GP-PLYP double-hybrid none 3.7 2.07 4.65 4.20 -9.09 12.88 -35.88 -40.38 -12.74 -14.11 -7.43 -5.95 -11.47 -11.81 -13.61 -30.29 -16.68 -1.11 -183.26 -38.09 -10.49 -186.97 -192.13 -195.15 -6.29 -27.45 -26.35 -38.64 -110.03 -42.41 -21.18 -49.19 -18.59 -21.60 -11.42 -142.12 -56.32 -50.06 -10.31 -0.21 0.33 -46.16 -35.99 -14.82 -43.60 -21.21 -5.40 -20.92 -84.16 -71.29 -37.03 -29.51 -52.98 -1.36 -33.90 -4.93 -26.82 -39.20 -29.49 -9.64 -4.81 -11.89 -32.44 -40.24 -25.02 -59.50 -61.60
B2GP-PLYP double-hybrid D3 2.0 -0.25 2.85 2.86 -8.39 10.60 -39.50 -39.54 -13.60 -16.91 -10.35 -7.32 -15.69 -9.90 -12.74 -25.99 -13.25 -2.17 -182.99 -42.19 -8.16 -193.39 -199.58 -201.66 -6.89 -30.12 -29.08 -45.68 -113.06 -45.01 -16.27 -47.82 -24.92 -28.12 -11.46 -141.76 -62.09 -48.10 -5.41 -0.83 -0.44 -47.54 -45.22 -17.10 -46.90 -27.33 -6.30 -28.70 -82.64 -67.62 -44.17 -34.06 -66.87 -3.70 -32.53 -4.17 -29.65 -40.20 -28.56 -13.66 -4.40 -14.15 -33.92 -41.68 -34.19 -66.34 -71.73
B2GP-PLYP double-hybrid D4 2.3 -0.54 3.11 3.09 -5.71 9.53 -40.49 -39.39 -14.10 -16.85 -11.14 -6.75 -16.07 -10.42 -12.87 -25.92 -13.04 -2.57 -183.19 -46.25 -5.51 -192.29 -197.29 -200.15 -7.19 -30.24 -28.51 -47.04 -114.69 -46.32 -14.52 -47.53 -25.15 -28.23 -10.89 -142.54 -61.58 -49.33 -3.27 -1.28 -0.58 -47.64 -45.73 -18.17 -48.23 -27.99 -6.48 -30.76 -82.16 -66.26 -48.54 -33.99 -61.63 -4.61 -33.65 -1.91 -35.00 -40.50 -29.57 -12.85 -4.39 -15.41 -34.14 -41.86 -34.81 -68.32 -74.90
PWPB95 double-hybrid none 3.1 1.69 3.76 3.39 -7.49 8.77 -32.31 -40.26 -12.83 -13.62 -8.51 -11.36 -13.01 -9.40 -10.05 -20.24 -10.18 -0.96 -186.45 -37.81 -10.26 -189.76 -196.69 -198.71 -3.64 -28.19 -27.03 -42.31 -106.58 -42.50 -15.55 -51.01 -19.03 -21.91 -11.50 -140.92 -60.36 -50.36 -16.13 -0.55 -7.14 -46.60 -34.44 -23.74 -43.28 -21.97 -5.82 -24.32 -84.55 -72.20 -36.61 -29.72 -55.08 -2.86 -33.53 -5.59 -24.01 -41.82 -29.62 -9.95 -4.56 -11.58 -30.72 -38.51 -24.63 -61.03 -62.84
PWPB95 double-hybrid D3 1.9 -0.30 2.55 2.56 -7.91 6.91 -35.41 -39.67 -13.75 -15.85 -10.98 -12.02 -16.32 -8.13 -9.56 -17.14 -7.58 -2.02 -186.22 -42.07 -7.55 -194.41 -201.92 -203.25 -4.09 -30.12 -29.16 -48.29 -109.41 -44.77 -12.48 -49.59 -24.53 -27.49 -11.13 -140.67 -64.51 -49.10 -11.43 -1.22 -7.80 -47.64 -42.24 -25.64 -46.60 -27.80 -6.72 -30.71 -83.01 -68.49 -43.82 -33.29 -66.38 -4.76 -32.67 -4.42 -27.97 -42.86 -29.06 -13.03 -4.27 -13.83 -31.74 -39.51 -32.27 -67.29 -72.66
PWPB95 double-hybrid D4 1.6 0.14 2.46 2.47 -7.77 9.95 -35.79 -39.42 -13.55 -15.29 -11.10 -12.58 -16.20 -8.71 -9.44 -17.03 -7.58 -1.77 -186.73 -43.42 -7.53 -192.66 -199.12 -201.48 -4.78 -30.19 -27.85 -47.90 -110.06 -45.80 -9.44 -49.81 -22.56 -25.51 -11.71 -141.45 -63.53 -50.29 -11.73 -1.13 -7.82 -47.66 -39.98 -26.18 -45.77 -25.15 -6.19 -30.83 -84.10 -69.98 -43.84 -32.76 -56.62 -5.82 -33.50 -3.10 -29.70 -41.86 -29.93 -12.04 -4.21 -13.48 -31.53 -39.21 -30.40 -66.20 -70.54
mPW2PLYP double-hybrid none 4.4 2.71 5.53 4.86 -8.20 11.72 -36.54 -39.91 -13.04 -13.85 -7.14 -7.31 -10.38 -12.14 -14.27 -29.40 -15.13 -0.77 -178.39 -37.14 -10.99 -183.25 -188.38 -191.66 -5.25 -27.61 -27.02 -36.97 -108.37 -40.77 -21.65 -49.31 -16.18 -19.16 -11.55 -142.68 -54.17 -50.93 -11.44 -0.14 -0.37 -46.13 -33.12 -18.58 -43.29 -19.82 -5.29 -18.21 -86.55 -73.61 -36.88 -27.97 -48.64 -1.99 -33.88 -4.35 -27.57 -40.17 -29.49 -10.96 -4.87 -11.39 -30.22 -37.99 -22.07 -57.54 -60.45
mPW2PLYP double-hybrid D3 2.2 0.91 3.01 2.89 -4.95 7.83 -39.69 -39.29 -13.92 -15.95 -9.78 -8.12 -13.78 -11.04 -13.80 -26.15 -12.35 -1.78 -178.10 -42.08 -7.87 -187.26 -192.27 -195.40 -5.96 -29.22 -28.54 -42.92 -111.14 -43.43 -18.04 -48.06 -20.82 -23.76 -10.94 -142.26 -57.75 -50.28 -6.73 -0.85 -1.06 -47.26 -39.98 -20.86 -46.07 -24.56 -6.03 -24.75 -85.53 -70.62 -44.34 -31.25 -55.74 -4.37 -33.70 -2.26 -32.55 -41.09 -29.63 -13.64 -4.54 -13.51 -31.16 -38.84 -28.82 -63.33 -69.53
mPW2PLYP double-hybrid D4 2.3 0.93 3.12 3.00 -5.15 8.22 -39.78 -39.22 -13.96 -15.73 -9.72 -7.92 -13.57 -11.20 -13.75 -26.35 -12.60 -1.78 -178.36 -42.80 -7.60 -186.90 -191.88 -195.09 -5.92 -29.56 -28.46 -42.77 -111.63 -43.55 -16.87 -48.17 -20.61 -23.65 -11.27 -142.96 -57.80 -50.47 -6.59 -0.86 -1.00 -47.17 -39.75 -20.92 -46.44 -24.35 -5.99 -24.99 -85.27 -70.26 -44.71 -31.09 -54.12 -4.30 -33.74 -2.24 -33.22 -40.98 -29.59 -13.17 -4.58 -13.79 -31.37 -39.08 -28.75 -63.55 -69.48
PBE0-DH double-hybrid none 4.3 0.89 5.49 5.46 -13.10 13.39 -29.57 -44.43 -11.57 -15.01 -7.79 -10.49 -11.35 -15.68 -14.07 -31.27 -17.20 -0.44 -192.07 -40.11 -11.95 -188.39 -196.83 -198.49 1.40 -26.42 -25.30 -33.31 -108.37 -52.10 -25.60 -48.57 -19.29 -22.28 -11.76 -142.48 -58.10 -51.46 -22.17 0.14 -8.56 -47.10 -34.47 -26.64 -41.71 -21.90 -4.77 -16.71 -86.99 -74.78 -39.65 -32.62 -57.80 -2.57 -34.99 -5.30 -22.83 -44.45 -30.22 -7.82 -5.09 -11.01 -32.44 -41.07 -24.60 -57.05 -60.32
PBE0-DH double-hybrid D3 3.0 -2.10 4.18 3.65 -15.42 5.70 -34.34 -43.34 -12.75 -18.62 -11.69 -12.17 -16.87 -13.32 -13.00 -25.71 -12.71 -1.88 -191.68 -46.11 -8.35 -196.31 -205.66 -206.37 0.54 -29.67 -28.51 -42.57 -112.44 -55.71 -19.21 -46.82 -27.25 -30.38 -11.54 -141.96 -65.20 -49.33 -15.48 -0.75 -9.60 -48.91 -46.18 -29.81 -45.97 -29.64 -5.93 -27.01 -85.10 -70.04 -49.72 -38.36 -73.89 -5.79 -33.64 -3.67 -27.64 -45.83 -29.43 -12.84 -4.56 -14.06 -34.32 -42.87 -36.26 -65.97 -73.72
PBE0-DH double-hybrid D4 2.5 -1.33 3.61 3.38 -13.06 6.55 -33.50 -43.60 -12.75 -17.33 -10.94 -11.12 -15.22 -14.54 -13.47 -27.64 -14.17 -1.70 -192.03 -47.19 -7.58 -192.79 -201.05 -202.63 0.63 -28.74 -27.12 -40.44 -112.36 -55.45 -20.04 -47.11 -24.82 -27.86 -11.23 -142.86 -62.48 -50.90 -16.12 -0.78 -9.33 -48.35 -42.69 -29.50 -45.69 -27.69 -5.66 -25.10 -85.33 -70.53 -49.60 -36.41 -65.01 -5.32 -34.85 -2.72 -29.92 -45.57 -30.34 -10.53 -4.74 -14.03 -33.86 -42.43 -32.82 -64.61 -71.70
revDOD-PBEP86 double-hybrid none 3.7 2.53 4.74 4.04 -8.74 11.64 -31.17 -42.68 -11.99 -12.40 -8.17 -11.31 -12.88 -11.38 -10.14 -20.21 -10.07 -0.99 -187.71 -40.82 -10.13 -181.78 -192.59 -195.19 -5.82 -26.58 -26.10 -39.85 -109.01 -43.71 -17.61 -47.98 -19.61 -22.62 -10.59 -142.32 -56.22 -50.05 -13.91 0.19 -2.64 -45.46 -34.80 -16.41 -44.03 -20.22 -5.39 -22.56 -83.58 -70.68 -34.91 -28.72 -50.88 -2.23 -33.81 -4.67 -24.28 -39.07 -28.87 -6.61 -4.91 -11.71 -31.54 -39.56 -23.90 -58.82 -61.66
revDOD-PBEP86 double-hybrid D3 2.0 0.65 2.80 2.74 -8.51 9.02 -34.45 -41.80 -12.50 -15.00 -10.71 -13.18 -16.77 -9.71 -9.16 -15.92 -6.77 -1.81 -187.48 -44.62 -8.15 -187.29 -198.48 -200.74 -6.74 -28.75 -27.89 -45.84 -111.77 -46.43 -12.29 -46.89 -24.51 -27.55 -10.64 -142.03 -61.14 -48.64 -9.86 -0.30 -3.30 -46.84 -42.27 -18.68 -46.18 -24.38 -6.00 -29.62 -82.98 -68.40 -41.23 -32.69 -59.50 -4.56 -33.03 -3.34 -27.00 -39.49 -28.47 -10.13 -4.51 -13.46 -32.87 -40.79 -31.48 -64.06 -69.15
revDOD-PBEP86 double-hybrid D4 2.2 1.06 3.16 3.01 -8.96 9.09 -34.48 -41.84 -12.57 -13.99 -10.65 -12.69 -16.06 -10.59 -9.46 -16.90 -7.44 -1.71 -187.93 -45.57 -8.14 -185.06 -195.49 -198.24 -6.90 -28.75 -26.88 -45.12 -112.26 -46.74 -11.37 -46.94 -23.08 -26.22 -11.12 -142.84 -59.59 -49.76 -9.96 -0.31 -3.31 -46.51 -40.42 -18.61 -46.28 -23.17 -5.84 -28.62 -83.00 -68.37 -41.22 -31.68 -52.74 -5.10 -33.48 -2.38 -29.07 -38.93 -28.89 -8.71 -4.55 -13.42 -32.33 -40.23 -29.84 -63.48 -68.64
revDSD-BLYP double-hybrid none 4.2 2.81 5.29 4.52 -7.05 14.41 -32.96 -41.94 -12.19 -12.30 -7.38 -8.40 -11.85 -10.95 -11.81 -24.64 -12.83 -1.06 -186.01 -38.41 -10.71 -179.89 -191.30 -194.32 -6.85 -26.65 -26.57 -39.71 -109.50 -41.02 -19.62 -49.24 -18.71 -21.59 -11.03 -142.12 -55.38 -49.97 -12.12 0.22 -0.52 -45.15 -34.58 -13.29 -44.09 -19.67 -5.41 -21.55 -83.37 -70.75 -33.85 -27.85 -50.58 -1.35 -33.87 -5.22 -24.57 -38.77 -29.00 -6.10 -4.98 -11.67 -31.81 -39.72 -23.23 -58.38 -60.30
revDSD-BLYP double-hybrid D3 2.0 0.41 2.85 2.84 -6.78 11.39 -37.18 -40.71 -12.72 -15.78 -10.52 -11.26 -16.92 -8.79 -10.39 -18.79 -8.40 -2.03 -185.75 -43.25 -8.27 -186.94 -198.86 -201.54 -8.25 -29.41 -28.79 -47.34 -113.10 -44.63 -12.36 -47.83 -24.99 -27.93 -11.10 -141.84 -61.68 -48.09 -7.12 -0.38 -1.35 -46.99 -44.13 -16.31 -46.57 -24.72 -6.13 -30.78 -82.92 -68.23 -41.95 -33.04 -61.40 -4.32 -32.86 -3.50 -27.79 -39.09 -28.45 -10.73 -4.46 -13.83 -33.63 -41.38 -33.04 -64.77 -69.44
revDSD-BLYP double-hybrid D4 2.3 0.97 3.24 3.12 -7.44 11.67 -37.20 -40.78 -12.78 -14.37 -10.52 -10.47 -15.99 -9.92 -10.77 -20.19 -9.42 -1.88 -186.40 -44.18 -8.64 -184.20 -195.14 -198.31 -8.37 -29.62 -27.38 -46.31 -113.79 -45.00 -11.14 -47.86 -23.03 -26.11 -11.93 -142.99 -59.76 -49.51 -7.36 -0.33 -1.39 -46.53 -41.77 -16.03 -46.69 -23.06 -5.96 -29.19 -82.72 -67.97 -41.78 -31.62 -52.51 -5.05 -33.24 -2.36 -30.25 -38.25 -28.84 -8.85 -4.52 -13.67 -32.80 -40.52 -30.96 -63.92 -68.68
revDSD-PBEP86 double-hybrid none 3.6 2.42 4.54 3.87 -7.86 12.19 -31.85 -42.16 -12.07 -12.87 -8.24 -10.21 -13.06 -11.31 -10.41 -21.75 -11.34 -1.09 -186.83 -40.62 -9.94 -182.72 -193.10 -195.71 -6.23 -26.92 -25.79 -39.80 -109.09 -43.89 -17.75 -47.87 -19.84 -22.79 -10.52 -142.32 -56.67 -49.85 -12.77 0.14 -1.74 -45.75 -35.53 -15.51 -43.79 -20.81 -5.38 -22.63 -83.20 -70.29 -35.15 -29.27 -51.73 -2.08 -33.70 -4.72 -24.33 -38.31 -28.81 -7.14 -4.83 -11.83 -32.22 -40.11 -24.67 -59.34 -61.98
revDSD-PBEP86 double-hybrid D3 2.0 0.71 2.73 2.66 -7.66 10.13 -34.85 -41.36 -12.54 -15.25 -10.56 -11.93 -16.61 -9.79 -9.51 -17.83 -8.32 -1.84 -186.62 -44.06 -8.17 -187.76 -198.49 -200.79 -7.08 -28.91 -27.42 -45.25 -111.62 -46.37 -12.88 -46.87 -24.30 -27.28 -10.58 -142.05 -61.17 -48.55 -9.09 -0.30 -2.34 -47.01 -42.35 -17.57 -45.75 -24.59 -5.93 -29.07 -82.67 -68.22 -40.89 -32.89 -59.58 -4.21 -32.98 -3.52 -26.79 -38.67 -28.44 -10.36 -4.46 -13.43 -33.43 -41.23 -31.59 -64.11 -68.79
revDSD-PBEP86 double-hybrid D4 2.2 1.08 3.06 2.89 -8.08 10.21 -34.89 -41.39 -12.59 -14.32 -10.51 -11.49 -15.95 -10.60 -9.80 -18.73 -8.94 -1.75 -187.04 -44.92 -8.20 -185.70 -195.74 -198.49 -7.23 -28.91 -26.49 -44.57 -112.09 -46.67 -12.01 -46.91 -22.98 -26.06 -11.04 -142.81 -59.74 -49.58 -9.18 -0.30 -2.35 -46.71 -40.66 -17.49 -45.84 -23.47 -5.79 -28.12 -82.70 -68.21 -40.87 -31.97 -53.27 -4.72 -33.39 -2.64 -28.69 -38.12 -28.82 -9.07 -4.51 -13.38 -32.90 -40.69 -30.09 -63.56 -68.30
revDSD-PBEPBE double-hybrid none 3.8 2.63 4.86 4.12 -7.13 12.87 -30.83 -41.98 -11.83 -12.34 -7.65 -11.75 -12.29 -11.59 -10.45 -20.98 -10.53 -0.98 -186.09 -39.13 -10.45 -183.82 -193.42 -195.78 -6.53 -26.64 -25.54 -39.07 -107.35 -44.13 -20.25 -48.06 -19.56 -22.42 -10.34 -141.96 -56.36 -49.60 -13.86 0.36 -1.34 -46.48 -34.60 -14.83 -43.18 -20.81 -5.16 -22.42 -82.50 -70.26 -33.66 -29.02 -53.66 -0.93 -33.97 -5.87 -22.27 -37.73 -28.88 -7.26 -4.81 -11.43 -32.72 -40.76 -23.56 -57.89 -59.97
revDSD-PBEPBE double-hybrid D3 2.1 0.34 2.85 2.85 -6.84 10.09 -34.79 -40.92 -12.47 -15.50 -10.74 -14.00 -17.02 -9.56 -9.25 -15.77 -6.52 -1.97 -185.81 -43.80 -7.97 -190.47 -200.55 -202.50 -7.65 -29.26 -27.72 -46.38 -110.70 -47.43 -13.80 -46.75 -25.51 -28.42 -10.36 -141.61 -62.31 -47.90 -8.91 -0.24 -2.15 -48.16 -43.67 -17.61 -45.80 -25.88 -5.90 -31.04 -81.75 -67.47 -41.42 -33.82 -64.20 -3.76 -33.04 -4.24 -25.65 -38.28 -28.42 -11.52 -4.33 -13.57 -34.36 -42.27 -32.78 -64.29 -69.15
revDSD-PBEPBE double-hybrid D4 2.3 1.29 3.09 2.83 -7.34 10.89 -33.86 -41.21 -12.35 -13.79 -9.93 -13.03 -15.19 -10.88 -9.83 -17.97 -8.14 -1.63 -186.30 -43.43 -8.71 -186.80 -196.07 -198.57 -7.52 -28.64 -26.24 -43.85 -110.35 -46.91 -14.51 -47.10 -22.70 -25.69 -10.87 -142.45 -59.43 -49.33 -10.27 -0.09 -1.95 -47.45 -39.73 -16.81 -45.22 -23.47 -5.57 -27.91 -82.00 -68.19 -39.37 -31.72 -55.20 -3.57 -33.66 -3.78 -26.62 -37.53 -28.89 -9.19 -4.49 -12.97 -33.41 -41.33 -28.97 -62.12 -66.29
B97-3c composite GGA D3 4.0 0.19 5.52 5.57 -13.54 17.21 -42.11 -33.66 -17.22 -26.83 -13.32 -10.16 -15.28 -10.68 -14.38 -22.21 -7.83 -2.66 -175.46 -35.11 -6.39 -184.88 -194.15 -198.63 -4.39 -36.07 -28.58 -41.28 -98.14 -51.52 -28.20 -48.32 -17.85 -19.73 -10.16 -142.97 -60.56 -51.01 0.12 -0.52 3.39 -62.58 -42.64 -26.85 -46.57 -30.80 -7.64 -23.79 -83.19 -67.78 -47.53 -32.58 -70.24 -2.17 -33.32 -3.77 -32.43 -34.78 -30.17 -20.93 -3.48 -14.45 -31.35 -38.20 -29.70 -59.98 -74.59
r2SCAN-3c composite mGGA D4 2.9 0.28 4.04 4.07 -10.74 9.40 -43.63 -35.47 -18.26 -19.67 -11.33 -14.05 -14.69 -11.89 -13.82 -21.34 -7.52 -1.90 -178.32 -41.83 -6.64 -187.65 -195.11 -198.13 -6.18 -34.89 -29.56 -37.55 -106.34 -52.00 -19.36 -47.35 -16.73 -19.37 -11.73 -145.84 -60.60 -54.30 -3.69 -0.57 1.61 -49.32 -39.56 -30.65 -44.94 -25.86 -5.93 -24.60 -84.39 -69.91 -46.66 -34.12 -53.42 -5.52 -35.69 -1.69 -31.60 -39.14 -31.88 -23.07 -3.82 -13.62 -32.92 -40.15 -25.66 -64.03 -68.95
PBEh-3c composite hybrid D3 7.7 -3.07 11.45 11.13 -51.00 30.50 -31.79 -52.39 -21.23 -14.37 -11.84 -5.75 -14.25 -15.64 -19.69 -40.96 -21.26 -2.09 -229.96 -43.66 -5.62 -195.61 -206.00 -209.15 11.58 -45.33 -31.58 -38.36 -114.90 -56.87 -0.17 -54.52 -19.69 -22.37 -13.77 -166.86 -61.56 -64.17 -20.59 -1.57 -16.68 -42.72 -42.64 -36.19 -52.37 -30.43 -7.80 -19.81 -86.44 -73.90 -49.49 -35.14 -27.97 -5.10 -30.27 -2.73 -38.25 -56.90 -25.53 -7.78 -5.43 -11.52 -31.08 -40.43 -29.15 -67.18 -82.34
HF-3c composite WFT D3 20.4 -15.19 28.18 23.94 -92.98 63.06 -42.44 -74.15 -22.23 1.17 -17.18 7.19 -10.28 -24.18 -105.74 -142.40 -36.66 -4.14 -305.19 -38.60 -19.95 -225.06 -240.98 -235.56 58.12 -44.12 -48.35 -36.33 -128.32 -68.27 -55.36 -71.42 -24.81 -26.57 -26.13 -174.94 -73.13 -126.37 -54.68 -2.35 -57.70 -45.06 -65.07 -31.73 -69.18 -39.11 -15.72 -20.08 -81.04 -63.30 -74.08 -41.43 -66.51 -11.92 -72.29 -10.47 -45.89 -101.16 -69.77 -8.45 -7.69 -30.61 -20.39 -37.13 -31.91 -96.25 -100.31
B3LYP/SVP low-cost hybrid none 11.0 4.27 15.33 14.84 -42.06 63.30 -33.86 -41.55 -18.65 -11.74 -6.75 -7.63 -5.55 -17.57 -19.16 -34.26 -15.10 0.04 -221.02 -31.06 -7.33 -176.58 -183.46 -187.84 1.72 -48.20 -31.25 -26.75 -104.91 -41.59 9.10 -49.74 -4.69 -6.63 -13.81 -169.55 -47.34 -65.32 -15.55 0.92 -3.71 -39.93 -24.85 -27.85 -43.27 -15.33 -7.74 -7.14 -96.07 -84.97 -30.72 -23.39 4.83 -0.68 -22.57 -5.46 -28.23 -39.52 -15.59 -11.22 -5.64 -9.22 -25.70 -34.36 -11.59 -50.71 -55.94
MP2 WFT none 13.5 -0.26 20.17 20.33 -69.57 48.69 -26.87 -50.97 -12.44 -19.19 -12.21 8.70 -25.14 -6.75 -7.53 -34.01 -26.47 -2.71 -163.09 -49.06 -4.68 -206.59 -211.66 -213.48 -14.61 -30.40 17.71 -12.66 -116.50 -51.23 -14.74 -42.33 -34.23 -98.35 -9.69 -159.67 -69.66 -45.22 2.04 -1.16 5.25 -48.12 5.10 2.82 -44.17 6.74 -22.81 -19.39 -120.50 -104.21 -40.60 -40.40 -28.37 -1.37 -33.41 -3.94 -28.42 -38.83 -28.85 1.47 -3.91 35.04 -50.03 -87.71 -42.89 -75.13 -73.95
GFN2-xTB SQM D3 15.2 0.73 19.11 19.26 -33.87 47.48 -30.21 -14.63 12.79 -32.56 -25.10 -41.08 -16.45 -19.92 -10.57 14.55 25.13 -1.50 -202.57 -52.54 -21.10 -188.71 -152.62 -172.50 -37.14 -36.07 -49.29 -76.00 -94.79 -80.24 -2.03 -73.49 8.19 14.94 -21.23 -143.25 -80.91 -52.41 1.07 -3.07 -12.87 -29.09 -56.12 -27.02 -51.96 -32.77 -11.43 -32.76 -71.11 -65.87 -54.88 -2.87 -73.82 3893.03 -49.24 -1.40 -42.30 -22.36 -30.90 -29.62 -3.75 -21.15 -24.43 -25.92 -17.24 -48.44 -67.36
PM6-D3H4X SQM D3 18.6 2.25 25.19 25.31 -70.16 86.88 -52.28 -25.75 -16.86 -3.95 2.31 -23.65 0.48 -16.35 -41.88 -58.47 -16.59 -2.51 -184.62 -55.24 8.58 -168.63 -134.97 -187.79 4.60 -41.98 -24.24 -17.99 -89.86 -30.65 13.14 -84.99 145.73 -98.93 -23.97 -154.33 -70.37 -52.77 -20.70 -3.92 -0.94 -41.74 116.96 -13.85 -49.03 62.37 -0.68 -2.10 -72.94 -37.24 -59.35 -34.15 -97.47 -16.62 -58.24 -20.14 -34.49 -45.15 -62.00 -12.50 -0.32 -47.52 -10.93 -6.74 -3.05 -30.78 -39.67
PM7 SQM none 23.8 -4.61 33.65 33.61 -85.57 73.86 -56.43 -34.20 -26.33 -10.39 -13.43 -15.92 -10.81 -5.61 -57.22 -66.29 -9.06 -3.01 -144.07 -40.78 1.85 -176.42 -126.24 -204.78 32.77 -45.84 -47.84 -38.00 -43.74 -49.78 -6.11 -1.25 -108.20 -75.66 -11.70 -157.11 -52.66 -75.97 0.71 -3.87 9.41 -105.32 -126.19 -7.99 -93.05 47.36 -4.70 -56.60 -54.13 -32.74 -51.56 -48.24 71.05 -14.12 -51.30 -6.10 -46.17 -121.65 -47.86 -28.18 -5.29 -9.17 -23.46 1.86 -97.10 -96.95 -75.18