This is the plain text table, for an interactive view, please enable Javascript in your Browser
| Functional | TYP | Disp. Corr. | MD | MAD | RMS | MaxDev | St. Dev. | 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 |
| REF. | WF | false | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | -43.07 | -46.57 | -27.58 | -62.55 | 3.70 | -23.15 | -16.21 | -17.25 | -18.75 | -22.64 | 26.97 | -29.80 | -43.17 | -51.98 | -4.08 | -39.78 | -16.08 | -34.21 | -40.08 | -30.20 | -15.10 | -35.85 | -55.03 | -41.58 | -45.90 | -36.39 | -21.79 | -36.29 | -28.28 | -14.89 | -29.89 | -1.85 | -10.71 | -25.65 | -30.86 | -39.83 | -14.03 | -64.39 | -63.92 | -65.84 | -3.24 |
| PWPB95-D3 | DHDF | true | -0.69 | 1.85 | 2.56 | 8.82 | 2.47 | -43.90 | -47.65 | -29.95 | -61.46 | 2.24 | -20.12 | -14.49 | -11.86 | -9.93 | -18.70 | 27.82 | -30.52 | -42.95 | -52.99 | 3.08 | -41.64 | -13.12 | -34.20 | -40.05 | -29.19 | -17.51 | -36.26 | -55.34 | -43.98 | -48.00 | -34.08 | -21.32 | -35.27 | -27.31 | -12.91 | -27.74 | -2.77 | -8.21 | -24.34 | -30.54 | -41.19 | -15.73 | -66.60 | -63.65 | -66.56 | -0.77 |
| ωB97X-V | HYB | true | -1.22 | 2.21 | 2.81 | 8.21 | 2.53 | -39.89 | -43.90 | -23.62 | -63.87 | 3.70 | -19.60 | -15.67 | -16.41 | -16.16 | -17.69 | 33.50 | -26.71 | -40.40 | -49.07 | -8.26 | -40.27 | -17.49 | -31.52 | -38.41 | -29.10 | -12.68 | -27.64 | -51.08 | -42.89 | -47.08 | -37.87 | -24.12 | -38.39 | -28.55 | -14.34 | -29.06 | -1.04 | -13.65 | -25.51 | -30.00 | -35.58 | -13.08 | -62.60 | -61.54 | -66.82 | -3.61 |
| MPW1B95-D3 | HYB | true | -0.77 | 2.36 | 3.05 | 9.41 | 2.95 | -42.84 | -44.23 | -23.16 | -63.98 | 1.15 | -19.79 | -15.53 | -12.96 | -9.34 | -16.47 | 31.72 | -28.62 | -41.91 | -50.68 | -3.54 | -43.27 | -12.95 | -34.05 | -39.80 | -29.00 | -18.17 | -32.81 | -54.33 | -47.02 | -50.70 | -35.94 | -23.55 | -36.98 | -27.58 | -11.28 | -26.89 | -2.10 | -9.06 | -25.42 | -31.34 | -37.77 | -17.21 | -66.80 | -62.94 | -68.79 | -0.15 |
| PBE0-NL | HYB | true | -0.19 | 2.44 | 3.13 | 9.89 | 3.13 | -45.79 | -48.75 | -27.59 | -72.44 | -3.27 | -21.90 | -17.35 | -15.56 | -16.17 | -20.57 | 29.60 | -31.42 | -45.38 | -53.75 | -5.41 | -41.31 | -15.53 | -33.04 | -38.33 | -28.41 | -18.07 | -32.43 | -52.20 | -41.64 | -45.75 | -34.55 | -21.35 | -35.38 | -26.56 | -12.30 | -25.91 | 0.08 | -7.72 | -23.08 | -27.94 | -34.02 | -21.19 | -64.97 | -61.45 | -69.88 | -1.39 |
| PBE0-D3 | HYB | true | 0.19 | 2.64 | 3.43 | 9.41 | 3.43 | -44.68 | -47.45 | -26.42 | -71.38 | -2.42 | -20.31 | -15.30 | -15.43 | -14.53 | -19.27 | 30.04 | -28.95 | -43.69 | -50.80 | -4.35 | -40.77 | -11.35 | -32.99 | -38.29 | -28.09 | -17.30 | -32.30 | -52.43 | -43.05 | -47.27 | -39.22 | -25.52 | -39.67 | -30.04 | -16.14 | -29.64 | 0.70 | -8.98 | -25.16 | -30.01 | -35.33 | -23.44 | -72.24 | -59.56 | -69.23 | -3.43 |
| PBE0-DH-NL | DHDF | true | 0.76 | 2.68 | 3.27 | 8.26 | 3.18 | -47.03 | -52.10 | -31.99 | -70.81 | -1.69 | -22.90 | -17.45 | -15.72 | -14.17 | -20.09 | 30.35 | -34.14 | -47.07 | -56.65 | -3.36 | -43.65 | -16.38 | -34.96 | -41.39 | -30.42 | -18.07 | -35.71 | -55.52 | -45.51 | -50.29 | -35.38 | -21.40 | -36.12 | -27.58 | -10.96 | -27.24 | -1.01 | -6.00 | -22.97 | -28.14 | -36.78 | -17.49 | -67.42 | -64.80 | -69.14 | 0.19 |
| PW6B95-D3 | HYB | true | -1.94 | 2.70 | 3.49 | 9.20 | 2.90 | -41.38 | -42.49 | -22.18 | -62.40 | 1.63 | -18.80 | -15.05 | -11.40 | -9.55 | -14.89 | 32.06 | -26.77 | -39.87 | -47.70 | -3.13 | -40.46 | -12.69 | -31.11 | -36.48 | -26.94 | -16.19 | -29.49 | -50.42 | -43.33 | -46.72 | -35.76 | -23.70 | -36.69 | -27.48 | -11.60 | -27.19 | -1.51 | -10.87 | -25.55 | -31.10 | -37.23 | -19.29 | -64.42 | -60.55 | -66.96 | -2.45 |
| MPW2PLYP-D3 | DHDF | true | -0.86 | 2.73 | 3.64 | 10.64 | 3.53 | -45.53 | -50.11 | -34.81 | -61.90 | 2.69 | -20.90 | -14.03 | -11.31 | -12.92 | -18.56 | 27.02 | -30.61 | -43.06 | -49.91 | 5.96 | -38.27 | -13.54 | -30.02 | -35.61 | -26.57 | -13.03 | -33.69 | -50.23 | -39.09 | -43.93 | -36.94 | -22.73 | -37.11 | -29.64 | -15.72 | -31.10 | -0.36 | -10.38 | -24.02 | -29.06 | -40.49 | -24.67 | -68.74 | -60.39 | -64.08 | -5.34 |
| DOD-PBEB95-D3 | DHDF | true | 0.15 | 2.77 | 3.50 | 10.30 | 3.50 | -45.76 | -50.03 | -33.10 | -58.50 | 3.76 | -20.64 | -14.02 | -12.35 | -9.98 | -20.96 | 25.04 | -32.40 | -45.31 | -54.67 | 6.22 | -43.71 | -13.18 | -35.72 | -41.97 | -31.25 | -18.38 | -38.63 | -56.90 | -46.34 | -51.63 | -35.07 | -21.25 | -35.74 | -27.99 | -13.47 | -28.40 | -2.64 | -6.42 | -23.36 | -29.49 | -41.31 | -14.36 | -70.49 | -65.55 | -67.38 | -0.47 |
| TPSSH-D3 | HYB | true | 1.08 | 2.80 | 3.84 | 13.79 | 3.69 | -45.50 | -48.65 | -29.22 | -69.99 | -3.20 | -18.67 | -13.78 | -14.40 | -11.03 | -22.27 | 23.59 | -29.09 | -44.69 | -51.68 | -0.91 | -43.69 | -14.53 | -35.66 | -40.70 | -31.78 | -18.89 | -38.57 | -55.66 | -44.65 | -49.24 | -35.59 | -22.78 | -36.44 | -27.47 | -16.26 | -27.50 | -0.47 | -13.16 | -27.57 | -32.14 | -39.23 | -27.82 | -72.60 | -60.56 | -68.81 | -1.01 |
| B2PLYP-D3 | DHDF | true | 0.30 | 2.82 | 4.21 | 13.92 | 4.20 | -46.83 | -51.84 | -37.12 | -62.21 | 1.89 | -20.33 | -12.78 | -11.01 | -11.00 | -20.72 | 23.99 | -31.71 | -44.57 | -52.32 | 9.84 | -40.46 | -12.46 | -33.03 | -38.65 | -28.78 | -15.25 | -38.34 | -54.51 | -41.88 | -47.10 | -37.11 | -22.40 | -37.43 | -30.24 | -17.69 | -31.40 | -1.29 | -9.38 | -24.52 | -30.12 | -42.72 | -24.59 | -73.59 | -61.66 | -64.83 | -3.91 |
| TPSS0-D3 | HYB | true | 1.43 | 2.82 | 3.64 | 10.26 | 3.35 | -44.56 | -47.53 | -26.62 | -69.16 | -1.24 | -19.09 | -14.43 | -15.87 | -12.21 | -19.66 | 27.29 | -28.82 | -44.39 | -50.99 | -5.27 | -44.14 | -13.85 | -37.21 | -43.06 | -32.89 | -19.22 | -37.58 | -58.27 | -46.90 | -51.16 | -38.15 | -24.46 | -38.78 | -29.07 | -14.48 | -29.04 | -0.52 | -12.07 | -27.91 | -32.95 | -40.34 | -24.29 | -74.18 | -63.23 | -69.95 | -0.30 |
| B3PW91-NL | HYB | true | 0.67 | 2.86 | 3.63 | 10.24 | 3.56 | -46.56 | -49.48 | -28.68 | -72.79 | -3.84 | -21.51 | -16.94 | -15.23 | -13.91 | -22.98 | 26.39 | -32.47 | -46.84 | -56.28 | -3.66 | -45.00 | -17.18 | -35.09 | -40.50 | -30.70 | -19.83 | -35.40 | -54.58 | -45.38 | -50.29 | -33.00 | -18.97 | -33.78 | -25.54 | -11.84 | -24.15 | -1.13 | -8.61 | -23.98 | -28.88 | -34.78 | -21.68 | -66.12 | -62.94 | -70.22 | -1.11 |
| DOD-SVWN-D3 | DHDF | true | 0.98 | 2.88 | 3.79 | 11.26 | 3.66 | -48.06 | -53.07 | -37.18 | -59.43 | 3.87 | -22.08 | -14.03 | -14.13 | -14.85 | -24.01 | 22.35 | -33.13 | -47.20 | -54.17 | 7.18 | -42.40 | -12.99 | -35.57 | -41.44 | -30.93 | -17.32 | -39.77 | -56.81 | -43.78 | -49.45 | -36.35 | -21.41 | -36.63 | -29.31 | -16.08 | -30.30 | -1.18 | -6.72 | -23.17 | -28.94 | -41.30 | -19.53 | -72.85 | -66.16 | -67.91 | -1.55 |
| B2PLYP-NL | DHDF | true | -0.87 | 2.91 | 3.92 | 10.88 | 3.83 | -46.56 | -52.34 | -36.61 | -62.93 | 1.34 | -21.18 | -14.66 | -10.50 | -11.57 | -20.70 | 25.03 | -32.68 | -44.85 | -52.75 | 6.80 | -40.82 | -16.36 | -30.46 | -36.19 | -27.64 | -14.28 | -34.69 | -49.98 | -41.00 | -46.53 | -33.56 | -19.34 | -33.97 | -27.41 | -14.45 | -28.31 | -1.51 | -9.57 | -23.14 | -27.78 | -39.22 | -23.68 | -66.31 | -61.55 | -63.86 | 3.50 |
| DSD-PBEB95-D3 | DHDF | true | -0.07 | 3.02 | 3.85 | 12.65 | 3.85 | -46.94 | -51.56 | -35.14 | -57.97 | 4.14 | -21.67 | -14.66 | -12.28 | -10.27 | -21.52 | 24.63 | -33.90 | -46.30 | -55.32 | 8.57 | -43.22 | -13.68 | -35.30 | -41.42 | -30.54 | -17.46 | -39.30 | -56.62 | -45.22 | -50.62 | -33.86 | -20.33 | -34.80 | -27.34 | -12.69 | -27.70 | -2.82 | -4.98 | -22.19 | -28.32 | -41.06 | -13.82 | -68.91 | -65.46 | -66.80 | -0.39 |
| TPSS0-NL | HYB | true | 0.90 | 3.09 | 3.68 | 8.00 | 3.57 | -46.02 | -49.27 | -28.20 | -70.55 | -2.25 | -21.58 | -17.46 | -16.19 | -13.86 | -21.61 | 26.70 | -32.35 | -46.71 | -55.26 | -6.68 | -45.48 | -19.94 | -36.77 | -42.67 | -33.00 | -19.82 | -37.50 | -57.07 | -45.93 | -50.45 | -32.03 | -18.88 | -32.96 | -24.24 | -9.07 | -23.79 | -1.24 | -10.69 | -25.19 | -30.01 | -37.85 | -21.09 | -64.14 | -65.33 | -70.64 | 2.18 |
| PW6B95-NL | HYB | true | -2.53 | 3.10 | 3.82 | 7.91 | 2.85 | -42.04 | -43.29 | -22.88 | -63.12 | 1.02 | -19.98 | -16.95 | -11.58 | -10.84 | -15.77 | 31.79 | -28.55 | -41.00 | -49.51 | -3.95 | -41.07 | -16.06 | -30.26 | -35.62 | -26.94 | -16.31 | -28.08 | -48.68 | -42.03 | -45.54 | -32.09 | -20.19 | -33.06 | -24.64 | -8.36 | -24.02 | -1.67 | -10.05 | -23.68 | -28.92 | -35.18 | -17.81 | -58.35 | -61.08 | -66.81 | -0.87 |
| B3LYP-NL | HYB | true | -1.43 | 3.13 | 4.16 | 14.83 | 3.90 | -42.02 | -43.59 | -24.39 | -67.23 | -0.70 | -18.88 | -14.95 | -11.77 | -14.36 | -18.38 | 28.32 | -26.31 | -40.38 | -47.01 | -6.17 | -39.34 | -16.54 | -29.21 | -34.33 | -26.87 | -15.64 | -28.03 | -47.35 | -39.37 | -43.78 | -35.45 | -21.07 | -35.23 | -26.91 | -14.55 | -27.17 | 0.15 | -15.82 | -26.30 | -30.60 | -36.22 | -28.86 | -63.30 | -58.41 | -66.87 | -4.39 |
| SCAN-D3 | GGA | true | 0.97 | 3.19 | 4.53 | 14.13 | 4.43 | -46.20 | -52.39 | -33.73 | -76.68 | -4.54 | -20.51 | -16.44 | -17.05 | -16.41 | -26.34 | 21.30 | -31.10 | -48.03 | -55.59 | -4.16 | -41.18 | -16.85 | -32.79 | -38.15 | -31.18 | -18.84 | -35.87 | -50.11 | -38.04 | -42.51 | -35.55 | -21.71 | -35.62 | -28.00 | -14.90 | -26.67 | 1.53 | -11.63 | -23.46 | -27.26 | -33.06 | -28.15 | -68.34 | -59.77 | -68.13 | -3.29 |
| TPSS-D3 | GGA | true | 0.99 | 3.32 | 4.53 | 16.60 | 4.42 | -46.38 | -49.67 | -31.42 | -71.33 | -5.11 | -18.20 | -13.44 | -13.64 | -10.64 | -24.28 | 21.11 | -29.42 | -45.31 | -52.29 | 1.18 | -43.48 | -15.17 | -35.39 | -39.88 | -31.85 | -19.47 | -39.18 | -54.75 | -42.72 | -47.37 | -33.59 | -21.04 | -34.48 | -26.16 | -17.16 | -26.05 | -0.30 | -13.35 | -27.04 | -31.44 | -38.67 | -30.63 | -71.98 | -59.37 | -68.56 | -0.55 |
| PBE0-DH-D3 | DHDF | true | 1.88 | 3.34 | 3.97 | 11.08 | 3.50 | -47.09 | -51.74 | -32.07 | -70.46 | -1.42 | -21.87 | -15.59 | -16.10 | -13.12 | -20.04 | 29.46 | -33.05 | -46.81 | -55.89 | -1.61 | -43.91 | -12.84 | -37.49 | -43.93 | -31.90 | -19.28 | -38.67 | -59.56 | -47.27 | -51.94 | -39.38 | -24.54 | -39.76 | -30.53 | -14.25 | -30.29 | -0.71 | -6.12 | -24.62 | -30.42 | -39.73 | -18.96 | -75.47 | -65.10 | -70.08 | -0.57 |
| PWRB95 | DHDF | true | -3.27 | 3.48 | 4.29 | 10.79 | 2.78 | -41.03 | -42.48 | -23.65 | -62.48 | 2.11 | -19.61 | -16.28 | -11.98 | -12.13 | -17.56 | 28.68 | -28.85 | -41.15 | -51.04 | -2.67 | -40.66 | -14.91 | -29.57 | -35.03 | -26.64 | -15.49 | -27.84 | -47.45 | -40.39 | -44.29 | -30.17 | -17.71 | -31.04 | -23.28 | -9.06 | -19.10 | -2.27 | -9.16 | -22.56 | -27.37 | -34.32 | -14.94 | -58.47 | -60.17 | -65.15 | 3.43 |
| DOD-PBEP86-D3 | DHDF | true | 1.39 | 3.52 | 4.38 | 12.56 | 4.15 | -47.40 | -52.29 | -36.61 | -59.90 | 3.03 | -20.32 | -12.55 | -13.28 | -12.68 | -23.75 | 21.77 | -32.18 | -46.87 | -54.77 | 7.68 | -43.20 | -11.99 | -36.37 | -42.34 | -31.97 | -18.48 | -40.70 | -57.69 | -45.66 | -51.55 | -37.80 | -22.56 | -37.82 | -30.43 | -17.68 | -31.53 | -1.18 | -6.98 | -23.91 | -29.84 | -41.93 | -19.62 | -76.95 | -66.14 | -68.45 | -1.72 |
| B2GPPLYP-D3 | DHDF | true | 1.00 | 3.54 | 4.84 | 15.61 | 4.74 | -48.80 | -53.67 | -39.29 | -58.62 | 4.08 | -21.60 | -12.52 | -11.37 | -11.61 | -21.56 | 23.58 | -33.75 | -46.87 | -53.59 | 11.53 | -40.59 | -12.49 | -35.78 | -41.48 | -29.91 | -16.08 | -42.63 | -58.42 | -42.87 | -48.37 | -37.18 | -22.81 | -38.12 | -31.03 | -16.86 | -32.26 | -2.04 | -6.19 | -23.19 | -29.77 | -44.82 | -21.35 | -75.19 | -65.91 | -67.08 | -2.49 |
| DOD-PBEPBE-D3 | DHDF | true | 1.49 | 3.66 | 4.55 | 12.43 | 4.30 | -47.40 | -52.70 | -36.61 | -61.04 | 2.26 | -20.45 | -12.55 | -13.46 | -11.89 | -23.36 | 22.43 | -32.87 | -47.13 | -55.95 | 8.08 | -43.44 | -11.37 | -37.15 | -43.25 | -32.02 | -18.79 | -41.86 | -59.01 | -46.51 | -52.13 | -37.33 | -22.76 | -38.04 | -30.35 | -17.27 | -31.28 | -1.97 | -5.97 | -23.92 | -30.07 | -42.24 | -17.40 | -76.82 | -65.77 | -68.30 | -1.39 |
| DOD-BLYP-D3 | DHDF | true | 0.31 | 3.68 | 5.03 | 14.70 | 5.02 | -44.17 | -47.89 | -32.91 | -55.03 | 5.84 | -15.89 | -8.28 | -10.69 | -10.79 | -20.82 | 22.79 | -26.46 | -42.82 | -48.73 | 7.72 | -39.31 | -8.11 | -33.95 | -39.71 | -30.56 | -15.70 | -38.69 | -54.99 | -43.35 | -48.57 | -39.76 | -26.05 | -40.78 | -33.40 | -21.74 | -35.91 | -1.85 | -10.66 | -26.38 | -32.29 | -43.80 | -21.97 | -79.09 | -64.50 | -67.16 | -3.93 |
| PBE-D3 | GGA | true | -0.33 | 3.82 | 5.02 | 15.75 | 5.01 | -46.66 | -49.88 | -31.34 | -75.04 | -6.98 | -19.66 | -14.74 | -13.75 | -14.55 | -24.12 | 24.37 | -29.51 | -44.76 | -51.74 | 1.76 | -39.26 | -11.90 | -31.22 | -34.92 | -26.75 | -18.21 | -32.70 | -48.66 | -37.66 | -42.07 | -35.10 | -22.06 | -35.52 | -27.42 | -19.20 | -26.55 | 1.52 | -8.93 | -23.48 | -27.77 | -32.75 | -29.78 | -70.45 | -55.17 | -68.16 | -3.57 |
| REVPBE-D3 | GGA | true | 0.12 | 3.82 | 5.48 | 14.61 | 5.48 | -44.08 | -46.98 | -28.42 | -72.39 | -5.41 | -15.54 | -11.26 | -12.40 | -9.18 | -23.50 | 22.52 | -26.88 | -43.01 | -49.87 | 4.06 | -41.15 | -7.97 | -33.10 | -37.43 | -28.94 | -19.11 | -35.42 | -51.61 | -42.43 | -47.08 | -37.83 | -24.15 | -38.27 | -29.75 | -23.66 | -29.11 | 0.01 | -10.12 | -25.99 | -30.39 | -36.01 | -28.13 | -79.00 | -52.85 | -66.43 | -4.30 |
| RPBE-NL | GGA | true | -1.09 | 3.85 | 4.66 | 10.84 | 4.53 | -45.42 | -48.63 | -30.08 | -73.39 | -6.46 | -18.56 | -14.24 | -11.66 | -11.77 | -25.21 | 22.65 | -30.93 | -45.19 | -54.85 | 2.11 | -39.35 | -15.30 | -31.80 | -36.04 | -27.80 | -18.59 | -35.53 | -49.82 | -38.24 | -42.56 | -29.49 | -18.07 | -31.21 | -23.41 | -16.88 | -22.65 | -1.52 | -8.52 | -22.36 | -26.76 | -33.58 | -22.42 | -63.67 | -55.70 | -67.85 | -2.49 |
| SCAN | GGA | false | -0.98 | 3.85 | 5.40 | 14.34 | 5.31 | -45.48 | -51.78 | -33.26 | -75.98 | -3.87 | -20.25 | -16.24 | -16.05 | -18.97 | -24.14 | 23.62 | -29.98 | -46.66 | -52.25 | -3.90 | -34.41 | -15.28 | -30.11 | -34.80 | -28.08 | -16.23 | -33.22 | -47.44 | -28.66 | -31.56 | -32.86 | -21.32 | -34.49 | -27.29 | -14.03 | -26.04 | 1.40 | -10.21 | -21.74 | -25.63 | -32.70 | -26.94 | -61.53 | -58.61 | -66.74 | -3.75 |
| B1B95-D3 | HYB | true | 1.46 | 3.90 | 5.04 | 12.35 | 4.82 | -43.89 | -45.21 | -24.01 | -64.61 | 0.27 | -18.42 | -13.45 | -13.11 | -6.40 | -18.89 | 28.34 | -29.09 | -43.56 | -53.15 | -1.39 | -47.63 | -11.32 | -39.62 | -45.70 | -33.49 | -22.40 | -38.92 | -61.75 | -53.28 | -57.63 | -38.33 | -24.44 | -39.12 | -29.54 | -14.35 | -28.26 | -3.20 | -8.78 | -27.36 | -34.20 | -41.48 | -17.58 | -76.32 | -65.72 | -71.21 | 0.45 |
| BLYP-NL | GGA | true | -1.30 | 3.93 | 5.19 | 19.14 | 5.02 | -43.84 | -45.54 | -28.28 | -69.86 | -4.35 | -18.25 | -14.35 | -10.34 | -12.86 | -23.23 | 22.68 | -27.50 | -41.78 | -49.23 | -1.55 | -40.10 | -17.89 | -29.27 | -33.38 | -27.29 | -17.44 | -30.35 | -46.32 | -37.88 | -42.91 | -31.66 | -17.20 | -31.23 | -24.23 | -16.97 | -23.91 | 0.07 | -15.99 | -25.47 | -29.47 | -35.03 | -33.17 | -63.02 | -55.70 | -66.91 | -3.44 |
| DSD-PBEPBE-D3 | DHDF | true | 1.27 | 3.95 | 5.21 | 16.29 | 5.06 | -49.36 | -55.03 | -40.01 | -59.10 | 3.18 | -22.07 | -13.45 | -13.23 | -12.02 | -24.60 | 21.05 | -35.35 | -48.88 | -57.14 | 12.21 | -43.30 | -12.25 | -36.81 | -42.73 | -31.24 | -17.64 | -43.34 | -58.89 | -45.51 | -51.53 | -35.47 | -21.15 | -36.47 | -29.28 | -16.11 | -30.10 | -2.35 | -3.70 | -22.09 | -28.30 | -42.06 | -16.41 | -74.95 | -65.90 | -67.45 | -1.12 |
| TPSSH-NL | HYB | true | 1.02 | 4.01 | 4.75 | 10.70 | 4.63 | -47.66 | -51.09 | -31.37 | -72.09 | -4.77 | -21.34 | -17.07 | -15.09 | -13.07 | -24.99 | 22.26 | -33.37 | -47.98 | -57.07 | -2.57 | -46.03 | -21.08 | -36.77 | -41.89 | -33.27 | -20.88 | -39.27 | -56.32 | -44.35 | -49.08 | -29.24 | -16.38 | -30.18 | -22.35 | -10.39 | -21.70 | -1.17 | -10.96 | -24.56 | -29.13 | -37.17 | -24.73 | -63.72 | -64.05 | -70.48 | 2.75 |
| DSD-PBEP86-D3 | DHDF | true | 1.07 | 4.02 | 5.50 | 17.71 | 5.39 | -50.70 | -56.17 | -41.86 | -57.91 | 4.02 | -23.22 | -14.39 | -13.15 | -12.93 | -25.39 | 20.37 | -36.53 | -49.83 | -56.94 | 13.63 | -42.92 | -13.56 | -36.02 | -41.72 | -30.73 | -16.67 | -43.01 | -57.81 | -44.04 | -50.41 | -34.78 | -20.02 | -35.35 | -28.66 | -15.33 | -29.38 | -1.77 | -2.96 | -20.87 | -26.93 | -41.52 | -17.80 | -73.61 | -66.41 | -67.33 | -1.03 |
| DSD-BLYP-D3 | DHDF | true | 0.97 | 4.04 | 5.62 | 18.58 | 5.53 | -50.50 | -55.36 | -41.80 | -56.39 | 4.66 | -22.08 | -12.99 | -11.74 | -11.65 | -24.04 | 20.54 | -35.33 | -49.02 | -55.32 | 14.50 | -42.24 | -12.96 | -35.30 | -40.90 | -30.47 | -15.76 | -42.74 | -57.03 | -43.75 | -51.40 | -35.66 | -21.01 | -36.38 | -29.96 | -16.05 | -31.15 | -1.89 | -4.19 | -21.50 | -27.62 | -42.48 | -20.65 | -75.45 | -66.30 | -66.74 | -1.60 |
| B3PW91-D3 | HYB | true | 2.13 | 4.08 | 5.40 | 17.82 | 4.96 | -44.66 | -47.15 | -26.56 | -70.85 | -2.71 | -18.05 | -12.67 | -14.80 | -10.20 | -20.89 | 26.17 | -28.01 | -43.98 | -51.55 | -1.82 | -45.62 | -9.52 | -36.97 | -42.69 | -31.90 | -20.41 | -37.63 | -58.08 | -50.08 | -55.20 | -42.36 | -26.79 | -42.23 | -32.44 | -19.96 | -31.51 | -0.42 | -11.31 | -28.55 | -33.86 | -39.17 | -26.27 | -82.21 | -60.55 | -69.60 | -2.14 |
| REVPBE-NL | GGA | true | 0.05 | 4.15 | 5.04 | 12.47 | 5.04 | -47.16 | -50.51 | -31.64 | -75.02 | -7.33 | -19.75 | -15.23 | -12.92 | -11.59 | -27.25 | 21.29 | -32.99 | -47.41 | -58.08 | 2.03 | -43.08 | -16.95 | -34.28 | -38.72 | -30.03 | -20.74 | -37.85 | -52.70 | -41.92 | -46.82 | -29.06 | -16.53 | -30.38 | -22.84 | -15.66 | -21.34 | -1.74 | -7.69 | -22.39 | -26.92 | -33.52 | -22.28 | -65.20 | -58.24 | -69.41 | 0.16 |
| PBE-NL | GGA | true | -0.13 | 4.17 | 5.14 | 13.75 | 5.14 | -48.06 | -51.44 | -32.75 | -76.30 | -8.08 | -21.39 | -16.68 | -13.91 | -15.49 | -25.94 | 23.36 | -32.40 | -46.84 | -55.84 | 0.55 | -41.17 | -16.57 | -32.26 | -36.17 | -27.96 | -19.91 | -34.29 | -49.86 | -38.37 | -42.93 | -31.01 | -18.07 | -31.59 | -24.05 | -15.64 | -22.89 | 0.65 | -8.02 | -21.89 | -26.30 | -32.06 | -27.47 | -64.64 | -57.82 | -69.48 | -1.33 |
| CAM-B3LYP-D3 | HYB | true | -0.53 | 4.20 | 4.92 | 12.83 | 4.89 | -40.09 | -42.69 | -23.13 | -64.27 | 3.02 | -18.63 | -13.37 | -14.88 | -16.04 | -15.46 | 32.89 | -23.08 | -37.99 | -43.84 | -9.07 | -38.95 | -13.32 | -29.98 | -36.19 | -27.51 | -12.99 | -26.77 | -49.32 | -42.34 | -46.31 | -43.09 | -28.27 | -42.69 | -32.47 | -17.71 | -34.02 | 0.77 | -18.23 | -28.94 | -33.43 | -37.70 | -26.86 | -70.49 | -59.81 | -66.27 | -6.56 |
| PBE0-DH | DHDF | false | -3.20 | 4.20 | 5.43 | 15.11 | 4.38 | -44.67 | -49.60 | -30.41 | -68.31 | 0.74 | -21.69 | -16.01 | -13.88 | -18.29 | -14.96 | 35.63 | -30.19 | -42.87 | -48.77 | -1.10 | -30.23 | -10.79 | -27.97 | -32.97 | -22.72 | -10.73 | -29.02 | -47.97 | -28.93 | -30.79 | -32.58 | -23.37 | -36.28 | -28.03 | -11.25 | -28.78 | -0.76 | -4.61 | -20.89 | -25.98 | -35.62 | -16.20 | -56.79 | -60.06 | -65.35 | -3.35 |
| ωB97X-D3 | HYB | true | -2.38 | 4.23 | 5.21 | 13.45 | 4.64 | -38.85 | -42.33 | -22.35 | -62.40 | 3.84 | -18.93 | -14.14 | -14.33 | -15.49 | -14.17 | 35.87 | -23.87 | -37.82 | -46.44 | -4.74 | -38.55 | -14.32 | -26.08 | -32.42 | -24.10 | -8.53 | -22.40 | -44.13 | -41.46 | -45.26 | -40.91 | -28.47 | -41.31 | -31.65 | -17.00 | -33.10 | 0.64 | -15.67 | -26.64 | -30.42 | -33.55 | -16.21 | -62.58 | -57.76 | -64.68 | -7.48 |
| B97-3C | LC | true | 0.98 | 4.42 | 6.08 | 17.53 | 6.00 | -45.24 | -48.72 | -30.32 | -76.00 | -5.52 | -13.70 | -8.02 | -11.65 | -10.22 | -17.99 | 24.87 | -25.59 | -41.62 | -51.96 | 0.79 | -37.76 | -7.99 | -35.12 | -40.00 | -30.66 | -21.72 | -39.54 | -57.30 | -41.75 | -44.30 | -38.53 | -23.22 | -38.75 | -28.55 | -17.88 | -28.53 | -0.17 | -15.18 | -31.94 | -36.11 | -43.11 | -31.56 | -80.34 | -55.23 | -66.44 | -5.39 |
| RPA | WF | false | -4.24 | 4.50 | 5.07 | 10.08 | 2.79 | -35.82 | -37.31 | -21.52 | -59.37 | 6.06 | -16.71 | -13.89 | -11.73 | -12.52 | -17.68 | 27.00 | -25.74 | -38.11 | -48.90 | -5.48 | -38.27 | -13.23 | -27.67 | -34.06 | -26.21 | -12.15 | -26.18 | -44.95 | -37.80 | -42.01 | -29.59 | -15.99 | -30.25 | -22.82 | -12.33 | -25.21 | -3.78 | -11.94 | -23.66 | -28.01 | -35.52 | -9.76 | -58.25 | -56.97 | -61.76 | -4.05 |
| PBE0-2 | DHDF | false | -0.33 | 4.61 | 6.49 | 18.30 | 6.48 | -53.27 | -58.96 | -44.84 | -55.89 | 5.28 | -26.40 | -17.02 | -13.92 | -14.92 | -24.29 | 23.19 | -40.30 | -52.36 | -57.66 | 14.22 | -39.73 | -14.47 | -34.30 | -39.83 | -27.80 | -13.12 | -42.74 | -56.48 | -39.19 | -45.11 | -30.66 | -18.19 | -33.10 | -26.62 | -10.03 | -27.02 | -2.65 | 2.83 | -16.71 | -22.83 | -39.26 | -12.45 | -65.35 | -66.59 | -66.00 | 0.16 |
| PWPB95 | DHDF | false | -4.46 | 4.61 | 5.61 | 13.18 | 3.41 | -42.44 | -46.37 | -30.04 | -60.24 | 3.53 | -20.22 | -15.50 | -10.63 | -13.87 | -15.45 | 31.75 | -28.96 | -40.60 | -48.02 | 3.29 | -32.40 | -12.19 | -27.02 | -31.85 | -23.03 | -11.40 | -28.11 | -46.16 | -30.51 | -32.72 | -28.79 | -19.49 | -31.94 | -24.87 | -9.92 | -25.60 | -2.40 | -6.79 | -21.13 | -26.46 | -36.98 | -13.98 | -52.82 | -59.60 | -62.75 | -2.33 |
| TPSS-NL | GGA | true | 1.20 | 4.83 | 5.75 | 13.41 | 5.63 | -48.70 | -52.26 | -33.70 | -73.55 | -6.81 | -21.02 | -16.74 | -14.33 | -12.31 | -27.28 | 19.53 | -33.98 | -48.81 | -58.35 | -0.59 | -46.53 | -22.10 | -36.88 | -41.56 | -33.68 | -21.85 | -40.50 | -55.92 | -43.50 | -48.44 | -27.42 | -14.64 | -28.28 | -21.01 | -11.29 | -20.21 | -1.12 | -11.34 | -24.23 | -28.65 | -36.77 | -27.44 | -63.54 | -63.22 | -70.54 | 2.55 |
| BP86-D3 | GGA | true | 2.70 | 4.85 | 6.27 | 18.38 | 5.66 | -46.84 | -49.65 | -31.21 | -74.32 | -6.14 | -18.16 | -12.29 | -14.02 | -10.02 | -26.22 | 20.78 | -28.90 | -45.36 | -53.47 | 2.26 | -46.16 | -10.80 | -37.20 | -41.83 | -32.05 | -22.25 | -40.51 | -57.68 | -48.37 | -54.21 | -39.96 | -24.00 | -39.32 | -30.51 | -23.38 | -29.18 | 0.09 | -12.20 | -28.28 | -33.44 | -38.63 | -32.41 | -82.42 | -58.77 | -70.01 | -1.62 |
| B3LYP-D3 | HYB | true | 0.03 | 4.86 | 5.99 | 19.02 | 5.99 | -40.60 | -41.78 | -22.73 | -65.78 | 0.17 | -15.80 | -11.22 | -11.72 | -11.46 | -16.77 | 27.93 | -22.47 | -38.20 | -42.96 | -4.49 | -39.99 | -9.54 | -31.56 | -36.87 | -28.44 | -16.57 | -30.08 | -51.22 | -43.40 | -47.84 | -43.65 | -27.66 | -42.59 | -33.00 | -21.58 | -33.78 | 0.87 | -17.61 | -30.17 | -34.96 | -40.23 | -33.05 | -78.21 | -56.78 | -66.68 | -6.54 |
| PBEH-3C | LC | true | 0.76 | 4.87 | 6.45 | 14.74 | 6.40 | -47.51 | -50.49 | -30.57 | -75.92 | -4.20 | -15.58 | -12.68 | -4.44 | -11.82 | -8.73 | 41.71 | -28.91 | -39.63 | -54.75 | -16.38 | -36.64 | -14.94 | -32.09 | -39.01 | -29.00 | -16.25 | -27.30 | -52.36 | -45.12 | -47.98 | -43.13 | -26.46 | -42.88 | -31.15 | -15.39 | -29.74 | -2.20 | -12.55 | -30.42 | -31.96 | -39.66 | -27.45 | -72.88 | -66.87 | -71.24 | -4.50 |
| M06L-D3 | GGA | true | -3.11 | 4.89 | 6.32 | 14.18 | 5.51 | -41.07 | -45.19 | -27.17 | -65.01 | -2.75 | -18.30 | -16.86 | -7.97 | -6.35 | -13.96 | 29.94 | -25.01 | -40.10 | -51.21 | 5.42 | -44.56 | -18.82 | -25.09 | -29.37 | -25.19 | -13.99 | -22.14 | -40.85 | -42.16 | -47.70 | -34.27 | -22.43 | -34.15 | -25.91 | -12.60 | -24.37 | 1.54 | -12.89 | -22.63 | -23.95 | -29.52 | -26.58 | -60.63 | -56.03 | -65.55 | -5.04 |
| B2GPPLYP | DHDF | false | -3.54 | 4.94 | 6.20 | 15.76 | 5.10 | -46.65 | -51.75 | -37.80 | -56.91 | 5.90 | -21.93 | -14.11 | -9.89 | -15.61 | -17.55 | 28.26 | -31.78 | -43.55 | -47.82 | 11.68 | -30.66 | -11.87 | -26.43 | -31.15 | -21.98 | -8.13 | -32.43 | -46.76 | -28.54 | -32.17 | -31.19 | -20.66 | -34.15 | -27.80 | -13.28 | -29.66 | -1.66 | -5.56 | -19.92 | -25.20 | -39.59 | -19.56 | -58.33 | -59.85 | -61.57 | -5.21 |
| DSD-SVWN-D3 | DHDF | true | 1.95 | 4.94 | 6.40 | 17.77 | 6.10 | -52.65 | -58.07 | -43.58 | -57.79 | 4.19 | -24.81 | -15.38 | -14.33 | -13.64 | -27.00 | 19.22 | -38.45 | -51.85 | -58.47 | 13.69 | -45.26 | -14.76 | -37.65 | -43.49 | -32.09 | -17.59 | -44.91 | -59.70 | -46.43 | -53.35 | -34.98 | -19.41 | -35.20 | -28.56 | -14.27 | -28.96 | -1.71 | -2.06 | -20.46 | -26.59 | -41.47 | -18.47 | -75.05 | -68.41 | -68.35 | 0.16 |
| MPW2PLYP | DHDF | false | -4.04 | 5.14 | 6.62 | 16.96 | 5.24 | -44.14 | -48.89 | -33.86 | -60.61 | 3.96 | -20.61 | -13.99 | -9.79 | -16.62 | -15.20 | 30.94 | -28.73 | -40.66 | -45.13 | 6.34 | -28.71 | -11.69 | -24.69 | -29.28 | -21.03 | -8.04 | -28.26 | -44.13 | -26.27 | -28.94 | -32.54 | -22.05 | -35.07 | -28.24 | -14.03 | -30.25 | -0.52 | -8.89 | -21.55 | -26.42 | -38.74 | -22.84 | -57.16 | -57.84 | -61.45 | -6.66 |
| BLYP-D3 | GGA | true | -0.01 | 5.21 | 6.88 | 24.22 | 6.88 | -41.58 | -42.81 | -25.75 | -67.55 | -2.91 | -14.15 | -9.66 | -9.96 | -9.41 | -20.62 | 22.67 | -22.19 | -38.43 | -43.10 | 0.75 | -39.89 | -8.93 | -31.13 | -35.39 | -28.34 | -17.75 | -32.10 | -49.88 | -41.54 | -46.46 | -41.27 | -25.33 | -40.10 | -31.65 | -25.72 | -31.89 | 0.90 | -18.44 | -30.15 | -34.67 | -39.81 | -38.25 | -79.88 | -52.78 | -65.80 | -6.61 |
| M06-D3 | HYB | true | -4.73 | 5.57 | 7.35 | 21.69 | 5.63 | -41.74 | -40.48 | -21.53 | -58.61 | 0.93 | -20.06 | -15.64 | -3.71 | -6.09 | -10.65 | 34.66 | -27.09 | -39.10 | -50.85 | 6.08 | -41.43 | -14.07 | -23.42 | -28.01 | -21.58 | -7.74 | -14.16 | -40.37 | -42.56 | -48.46 | -35.91 | -19.77 | -34.17 | -24.41 | -10.26 | -24.77 | 1.15 | -9.53 | -22.85 | -25.39 | -28.15 | -22.01 | -62.62 | -59.68 | -65.44 | -4.54 |
| ωB97X | HYB | false | -4.22 | 5.74 | 7.05 | 18.26 | 5.65 | -37.91 | -41.62 | -22.15 | -61.36 | 4.63 | -19.30 | -15.30 | -13.61 | -19.09 | -11.46 | 39.42 | -22.75 | -36.30 | -42.05 | -6.73 | -31.48 | -14.59 | -24.16 | -29.94 | -22.10 | -6.92 | -17.59 | -42.26 | -31.36 | -34.09 | -40.45 | -28.24 | -40.69 | -30.48 | -14.68 | -30.52 | 2.38 | -14.21 | -24.11 | -27.83 | -32.56 | -16.40 | -56.83 | -58.15 | -64.16 | -7.71 |
| M06L | GGA | false | -4.73 | 5.87 | 7.21 | 15.58 | 5.44 | -40.64 | -44.86 | -26.87 | -64.58 | -2.39 | -17.98 | -16.68 | -7.15 | -8.46 | -11.98 | 31.81 | -24.10 | -39.16 | -47.96 | 5.65 | -38.22 | -17.08 | -23.43 | -27.10 | -22.99 | -12.33 | -20.27 | -39.60 | -33.24 | -37.38 | -32.33 | -22.00 | -33.31 | -25.37 | -11.80 | -23.24 | 1.49 | -11.00 | -20.92 | -22.45 | -29.75 | -25.71 | -55.86 | -55.44 | -64.36 | -4.86 |
| B97-D-D3 | GGA | true | -1.16 | 5.88 | 7.11 | 20.55 | 7.01 | -40.69 | -42.76 | -25.21 | -68.89 | -2.17 | -13.60 | -9.96 | -9.95 | -7.91 | -18.90 | 24.63 | -22.03 | -38.47 | -41.32 | 3.29 | -37.82 | -6.28 | -28.88 | -33.13 | -25.66 | -15.41 | -30.16 | -47.21 | -39.83 | -44.79 | -42.02 | -26.66 | -41.21 | -32.33 | -24.00 | -32.00 | 0.95 | -15.86 | -28.78 | -33.02 | -37.89 | -34.58 | -78.79 | -50.15 | -61.77 | -9.04 |
| MPW1B95 | HYB | false | -5.84 | 5.92 | 7.39 | 16.88 | 4.52 | -40.84 | -42.49 | -21.79 | -62.25 | 2.93 | -19.73 | -16.41 | -11.11 | -14.95 | -11.85 | 37.35 | -26.29 | -38.62 | -43.72 | -3.14 | -29.94 | -11.19 | -24.94 | -29.21 | -20.63 | -10.16 | -22.53 | -42.83 | -28.08 | -29.02 | -28.83 | -21.50 | -32.87 | -24.74 | -7.65 | -24.62 | -1.82 | -6.84 | -21.12 | -26.20 | -33.08 | -14.61 | -48.42 | -58.16 | -64.21 | -2.13 |
| B2PLYP | DHDF | false | -4.78 | 5.93 | 7.69 | 19.95 | 6.02 | -44.41 | -49.70 | -35.46 | -60.05 | 4.05 | -20.15 | -13.19 | -8.79 | -16.17 | -15.64 | 30.16 | -28.86 | -40.63 | -45.20 | 10.36 | -26.78 | -10.42 | -23.52 | -27.69 | -19.59 | -6.70 | -28.68 | -42.92 | -23.54 | -25.95 | -30.31 | -21.22 | -33.95 | -27.74 | -14.69 | -29.89 | -1.34 | -7.87 | -20.79 | -25.68 | -38.61 | -21.84 | -54.92 | -56.62 | -60.10 | -6.69 |
| SOS-MP2 | WF | false | -4.19 | 6.13 | 8.36 | 33.54 | 7.23 | -47.96 | -48.31 | -40.58 | -29.01 | 13.16 | -22.90 | -12.79 | -8.68 | -15.88 | -22.27 | 17.73 | -32.89 | -46.65 | -47.82 | 10.96 | -32.69 | -10.79 | -26.61 | -31.42 | -21.01 | -6.84 | -36.23 | -47.46 | -31.62 | -38.71 | -28.92 | -18.07 | -32.24 | -25.71 | -12.67 | -28.40 | -3.88 | -0.55 | -16.10 | -22.13 | -40.29 | -10.04 | -57.76 | -62.05 | -65.07 | -4.66 |
| BHLYP-D3 | HYB | true | 0.05 | 6.20 | 7.40 | 13.48 | 7.40 | -37.07 | -37.90 | -17.02 | -63.83 | 4.06 | -15.84 | -11.74 | -12.94 | -12.47 | -9.53 | 37.62 | -20.14 | -35.34 | -40.23 | -16.64 | -38.93 | -10.70 | -32.22 | -39.39 | -29.35 | -15.30 | -26.61 | -53.56 | -45.79 | -49.31 | -48.13 | -31.93 | -47.03 | -35.50 | -17.59 | -36.99 | 0.57 | -19.72 | -32.34 | -37.66 | -43.43 | -27.51 | -76.21 | -61.61 | -68.17 | -6.45 |
| MPWLYP-D3 | GGA | true | -2.72 | 6.25 | 7.76 | 24.14 | 7.26 | -40.56 | -41.93 | -25.33 | -66.82 | -2.30 | -15.53 | -11.29 | -9.15 | -13.05 | -18.13 | 26.20 | -21.40 | -36.44 | -39.96 | -0.42 | -33.16 | -10.20 | -24.47 | -27.94 | -22.43 | -12.48 | -25.35 | -40.89 | -32.34 | -36.30 | -37.96 | -24.70 | -37.69 | -29.66 | -23.03 | -30.76 | 2.01 | -18.62 | -27.68 | -31.39 | -35.83 | -38.17 | -68.21 | -49.60 | -63.45 | -9.73 |
| PW6B95 | HYB | false | -6.31 | 6.52 | 8.06 | 18.49 | 5.02 | -39.65 | -41.00 | -21.00 | -60.89 | 3.18 | -18.69 | -15.65 | -9.72 | -14.49 | -10.79 | 36.98 | -24.68 | -36.99 | -41.54 | -2.75 | -28.55 | -10.95 | -23.50 | -27.56 | -19.72 | -9.40 | -21.02 | -41.01 | -26.52 | -27.41 | -29.66 | -22.07 | -33.29 | -25.16 | -8.63 | -25.37 | -1.33 | -8.84 | -21.84 | -26.80 | -33.61 | -16.99 | -48.66 | -56.62 | -63.13 | -3.81 |
| PBE0 | HYB | false | -5.47 | 6.64 | 8.70 | 24.71 | 6.77 | -42.13 | -45.22 | -24.69 | -69.03 | -0.09 | -19.83 | -15.25 | -12.73 | -20.95 | -13.31 | 37.07 | -25.57 | -39.33 | -42.40 | -3.66 | -24.01 | -8.17 | -23.28 | -26.81 | -18.08 | -8.21 | -22.46 | -41.19 | -20.72 | -21.19 | -31.41 | -24.39 | -36.04 | -27.52 | -13.12 | -28.35 | 0.40 | -6.55 | -20.86 | -25.35 | -32.01 | -20.19 | -51.52 | -54.85 | -64.46 | -5.97 |
| SCS-MP2 | WF | false | -2.62 | 6.72 | 9.33 | 34.61 | 8.96 | -52.94 | -53.15 | -46.77 | -27.94 | 12.49 | -25.67 | -14.36 | -9.47 | -14.64 | -26.50 | 13.25 | -38.30 | -52.03 | -53.04 | 16.48 | -37.20 | -12.66 | -29.89 | -34.53 | -23.19 | -8.36 | -42.25 | -51.41 | -36.20 | -44.82 | -28.14 | -15.98 | -30.96 | -25.11 | -11.68 | -26.96 | -4.03 | 4.25 | -13.56 | -20.00 | -40.21 | -9.97 | -62.41 | -64.82 | -65.38 | -2.38 |
| TPSS0 | HYB | false | -6.02 | 6.75 | 9.06 | 27.00 | 6.78 | -40.88 | -44.27 | -24.09 | -65.75 | 2.07 | -18.56 | -14.40 | -12.24 | -19.87 | -11.80 | 36.67 | -24.24 | -38.30 | -40.16 | -4.32 | -22.91 | -10.09 | -23.62 | -27.28 | -19.22 | -6.64 | -24.33 | -42.27 | -19.11 | -18.90 | -28.28 | -23.40 | -34.25 | -25.82 | -10.67 | -27.59 | -0.96 | -9.80 | -22.69 | -27.01 | -35.40 | -19.97 | -46.77 | -56.28 | -63.28 | -4.46 |
| M062X-D3 | HYB | true | -5.22 | 6.79 | 8.33 | 21.52 | 6.50 | -34.60 | -31.49 | -10.78 | -52.94 | 4.06 | -16.73 | -12.58 | -7.06 | -6.42 | -8.15 | 38.12 | -24.21 | -33.72 | -45.09 | -17.52 | -35.88 | -13.11 | -25.45 | -31.84 | -22.92 | -12.92 | -14.33 | -42.36 | -36.09 | -41.47 | -36.87 | -21.56 | -35.46 | -26.15 | -10.37 | -25.39 | 1.65 | -13.86 | -24.11 | -29.41 | -34.32 | -18.66 | -56.40 | -57.88 | -71.04 | -8.56 |
| M06 | HYB | false | -6.35 | 6.87 | 8.36 | 23.55 | 5.44 | -41.30 | -40.15 | -21.22 | -58.19 | 1.29 | -19.74 | -15.46 | -2.89 | -8.20 | -8.68 | 36.53 | -26.18 | -38.16 | -47.60 | 6.30 | -35.09 | -12.34 | -21.75 | -25.75 | -19.38 | -6.09 | -12.30 | -39.12 | -33.65 | -38.14 | -33.97 | -19.35 | -33.34 | -23.87 | -9.46 | -23.64 | 1.10 | -7.64 | -21.14 | -23.89 | -28.38 | -21.15 | -57.85 | -59.09 | -64.24 | -4.36 |
| TPSSH | HYB | false | -6.39 | 7.34 | 9.93 | 30.44 | 7.60 | -42.08 | -45.66 | -26.90 | -66.85 | -0.09 | -18.03 | -13.74 | -10.88 | -19.45 | -14.48 | 32.91 | -24.60 | -38.92 | -40.78 | 0.03 | -21.90 | -10.48 | -22.67 | -25.37 | -18.47 | -6.69 | -25.28 | -40.46 | -15.75 | -15.46 | -25.24 | -21.27 | -31.61 | -24.10 | -12.19 | -25.86 | -0.88 | -10.10 | -21.95 | -26.00 | -34.60 | -23.55 | -45.14 | -54.26 | -62.50 | -4.44 |
| M062X | HYB | false | -5.90 | 7.36 | 8.83 | 22.07 | 6.57 | -34.51 | -31.43 | -10.73 | -52.80 | 4.15 | -16.65 | -12.47 | -6.65 | -7.05 | -7.35 | 38.73 | -23.99 | -33.45 | -43.64 | -17.39 | -33.01 | -12.37 | -24.92 | -31.07 | -22.15 | -12.45 | -13.78 | -42.02 | -31.61 | -36.55 | -36.09 | -21.41 | -35.18 | -26.09 | -10.01 | -24.68 | 1.72 | -12.99 | -23.27 | -28.62 | -34.50 | -18.27 | -54.60 | -57.69 | -70.69 | -8.54 |
| B1B95 | HYB | false | -7.31 | 7.46 | 9.28 | 22.58 | 5.72 | -39.79 | -41.59 | -21.19 | -61.12 | 3.86 | -18.50 | -15.09 | -9.74 | -14.95 | -10.66 | 38.48 | -24.67 | -37.07 | -41.41 | -0.76 | -25.81 | -8.90 | -22.36 | -26.10 | -17.81 | -7.42 | -20.92 | -40.04 | -23.22 | -23.32 | -26.57 | -21.59 | -32.35 | -24.56 | -8.40 | -24.97 | -2.82 | -6.58 | -20.75 | -25.79 | -32.67 | -13.22 | -43.94 | -55.98 | -62.34 | -5.44 |
| TPSS | GGA | false | -6.59 | 7.85 | 10.64 | 32.59 | 8.35 | -42.80 | -46.52 | -28.97 | -68.00 | -1.85 | -17.51 | -13.22 | -9.92 | -18.95 | -16.24 | 30.68 | -24.72 | -39.26 | -41.18 | 2.18 | -21.26 | -10.94 | -22.06 | -24.21 | -18.14 | -6.92 | -25.91 | -39.27 | -13.58 | -13.31 | -23.23 | -19.82 | -29.81 | -22.87 | -13.24 | -24.61 | -0.83 | -10.51 | -21.55 | -25.43 | -34.11 | -26.22 | -44.06 | -52.89 | -62.10 | -4.29 |
| PBE | GGA | false | -5.96 | 7.96 | 10.34 | 29.84 | 8.45 | -43.96 | -47.49 | -29.50 | -72.45 | -4.51 | -19.04 | -14.33 | -10.82 | -20.67 | -17.93 | 31.56 | -25.88 | -40.12 | -43.22 | 2.58 | -22.17 | -8.40 | -21.48 | -23.44 | -16.54 | -8.97 | -23.43 | -37.72 | -15.44 | -16.06 | -27.54 | -21.46 | -32.34 | -25.16 | -16.62 | -25.66 | 0.99 | -6.80 | -19.52 | -23.54 | -29.91 | -26.39 | -49.80 | -50.47 | -63.39 | -6.41 |
| RPBE-D3 | GGA | true | 4.88 | 8.49 | 10.27 | 35.50 | 9.04 | -49.06 | -51.65 | -31.83 | -76.46 | -8.58 | -11.57 | -4.29 | -13.66 | -10.03 | -28.27 | 18.00 | -26.07 | -48.99 | -55.82 | 3.82 | -42.92 | -2.27 | -44.88 | -48.89 | -38.30 | -28.22 | -48.98 | -65.75 | -48.76 | -52.28 | -42.03 | -30.12 | -44.28 | -35.53 | -28.72 | -36.32 | -0.36 | -5.35 | -27.10 | -34.21 | -41.44 | -31.13 | -99.89 | -68.77 | -79.46 | 2.59 |
| CAM-B3LYP | HYB | false | -6.68 | 8.54 | 10.88 | 27.26 | 8.59 | -37.53 | -40.47 | -21.39 | -61.99 | 5.34 | -18.31 | -13.86 | -12.32 | -23.19 | -9.44 | 40.17 | -19.84 | -33.69 | -35.03 | -8.45 | -21.64 | -10.49 | -19.39 | -23.69 | -17.04 | -3.28 | -15.14 | -36.46 | -18.49 | -18.64 | -34.43 | -26.32 | -38.16 | -29.40 | -13.80 | -31.94 | 0.77 | -15.36 | -23.88 | -27.75 | -33.20 | -23.49 | -48.09 | -54.55 | -61.07 | -8.97 |
| B3PW91 | HYB | false | -8.19 | 9.26 | 12.31 | 34.99 | 9.19 | -39.65 | -42.73 | -23.13 | -66.27 | 1.82 | -17.31 | -12.71 | -9.92 | -21.02 | -10.21 | 39.16 | -21.71 | -35.73 | -36.85 | -0.52 | -16.57 | -4.48 | -18.13 | -20.76 | -13.01 | -2.89 | -18.70 | -35.59 | -11.99 | -10.91 | -28.40 | -25.04 | -35.69 | -27.79 | -14.34 | -29.45 | -0.97 | -8.02 | -21.18 | -25.48 | -31.95 | -20.37 | -44.08 | -51.11 | -60.52 | -7.69 |
| BP86 | GGA | false | -7.78 | 9.45 | 12.51 | 36.13 | 9.79 | -41.99 | -45.39 | -27.89 | -70.00 | -1.77 | -17.63 | -12.94 | -9.45 | -21.22 | -15.80 | 33.61 | -22.95 | -37.42 | -38.86 | 3.39 | -17.51 | -6.30 | -18.01 | -19.52 | -13.25 | -4.70 | -20.42 | -34.23 | -10.03 | -9.77 | -25.53 | -21.43 | -32.02 | -25.37 | -17.04 | -26.43 | -0.10 | -8.58 | -20.38 | -24.30 | -30.43 | -26.67 | -43.75 | -49.06 | -60.72 | -6.88 |
| MP2 | WF | false | 0.53 | 10.51 | 13.92 | 36.77 | 13.91 | -62.91 | -62.82 | -59.15 | -25.78 | 11.14 | -31.21 | -17.48 | -11.04 | -12.17 | -34.98 | 4.29 | -49.11 | -62.80 | -63.48 | 27.50 | -46.22 | -16.39 | -36.43 | -40.76 | -27.53 | -11.42 | -54.29 | -59.33 | -45.35 | -57.04 | -26.58 | -11.80 | -28.41 | -23.91 | -9.70 | -24.09 | -4.34 | 13.86 | -8.46 | -15.73 | -40.04 | -9.83 | -71.70 | -70.36 | -65.74 | 2.18 |
| BHLYP | HYB | false | -7.82 | 10.87 | 13.27 | 28.91 | 10.73 | -33.13 | -34.40 | -14.30 | -60.29 | 7.54 | -15.59 | -12.36 | -9.41 | -20.16 | -1.52 | 47.26 | -15.62 | -28.99 | -29.09 | -15.82 | -17.84 | -7.58 | -17.25 | -22.24 | -14.90 | -1.86 | -11.86 | -35.47 | -17.70 | -16.99 | -37.88 | -30.39 | -41.86 | -31.73 | -13.17 | -34.95 | 0.44 | -17.77 | -26.80 | -30.97 | -37.14 | -23.18 | -47.27 | -53.39 | -60.56 | -11.17 |
| B3LYP | HYB | false | -9.54 | 11.40 | 14.82 | 38.47 | 11.35 | -35.78 | -37.50 | -19.41 | -61.32 | 4.49 | -15.15 | -11.23 | -7.10 | -21.04 | -6.76 | 40.03 | -16.55 | -30.32 | -29.26 | -3.25 | -13.23 | -4.95 | -13.79 | -16.32 | -10.71 | -0.13 | -12.71 | -30.05 | -8.53 | -7.43 | -31.06 | -26.39 | -36.79 | -28.83 | -16.62 | -31.76 | 0.32 | -15.02 | -23.58 | -27.35 | -33.50 | -27.49 | -42.94 | -47.64 | -58.04 | -12.15 |
| MPWLYP | GGA | false | -9.51 | 11.83 | 15.40 | 40.99 | 12.11 | -37.47 | -39.23 | -23.23 | -63.95 | 0.53 | -14.85 | -11.05 | -5.84 | -20.83 | -10.92 | 34.72 | -17.23 | -31.14 | -29.89 | 0.48 | -12.89 | -6.20 | -12.91 | -14.23 | -10.37 | -1.51 | -13.69 | -27.64 | -5.57 | -4.91 | -28.56 | -23.47 | -33.46 | -26.71 | -19.51 | -29.40 | 1.52 | -15.69 | -22.60 | -25.97 | -32.08 | -34.23 | -43.32 | -44.11 | -57.82 | -12.75 |
| REVPBE | GGA | false | -10.98 | 12.48 | 16.43 | 47.17 | 12.23 | -38.04 | -41.57 | -24.26 | -66.32 | 0.03 | -14.06 | -9.59 | -6.04 | -19.85 | -11.05 | 37.26 | -18.97 | -33.01 | -33.30 | 6.20 | -7.88 | -0.86 | -12.80 | -13.84 | -7.76 | 0.69 | -17.13 | -28.68 | -0.98 | 1.27 | -23.64 | -24.57 | -33.16 | -25.97 | -19.32 | -28.48 | -1.66 | -7.70 | -19.34 | -23.13 | -30.24 | -20.80 | -37.87 | -42.92 | -56.87 | -11.44 |
| RPBE | GGA | false | -11.13 | 12.71 | 16.66 | 47.35 | 12.41 | -37.26 | -40.65 | -23.50 | -65.62 | 0.19 | -13.53 | -9.26 | -5.53 | -19.47 | -10.57 | 37.16 | -18.33 | -32.25 | -32.36 | 5.87 | -7.23 | -0.72 | -12.33 | -13.44 | -7.58 | 0.84 | -16.62 | -28.03 | -0.73 | 1.45 | -24.49 | -25.23 | -33.63 | -26.17 | -20.01 | -28.93 | -1.36 | -8.27 | -19.42 | -23.13 | -30.47 | -21.01 | -38.72 | -41.88 | -56.55 | -12.86 |
| BLYP | GGA | false | -11.36 | 13.47 | 17.62 | 47.25 | 13.46 | -35.77 | -37.64 | -21.76 | -62.14 | 2.30 | -13.31 | -9.48 | -4.37 | -20.70 | -8.67 | 37.18 | -15.02 | -28.96 | -26.84 | 2.30 | -8.02 | -3.36 | -9.96 | -10.89 | -7.13 | 2.00 | -11.50 | -24.69 | -0.30 | 1.35 | -26.33 | -24.04 | -33.38 | -26.82 | -19.94 | -30.00 | 0.13 | -15.52 | -22.46 | -25.83 | -31.90 | -31.55 | -37.89 | -41.98 | -55.62 | -13.40 |
| HF-D3 | WF | true | 4.81 | 14.29 | 16.07 | 36.28 | 15.34 | -31.59 | -32.69 | -6.90 | -70.95 | 8.78 | -7.44 | -5.59 | -18.20 | -9.16 | -4.44 | 48.18 | -10.32 | -30.63 | -36.82 | -40.36 | -46.22 | -6.21 | -43.48 | -54.54 | -42.71 | -20.76 | -30.76 | -69.28 | -63.41 | -64.17 | -60.65 | -42.00 | -58.26 | -42.79 | -21.81 | -47.11 | 0.17 | -28.13 | -43.51 | -49.76 | -56.44 | -27.70 | -96.68 | -74.03 | -77.13 | 0.38 |
| B97-D | GGA | false | -12.40 | 14.51 | 18.98 | 50.44 | 14.37 | -34.42 | -37.12 | -20.89 | -62.37 | 3.48 | -11.85 | -7.71 | -3.15 | -18.45 | -6.04 | 39.73 | -13.71 | -28.07 | -24.31 | 5.73 | -3.42 | 1.51 | -8.37 | -9.27 | -4.05 | 4.95 | -12.24 | -24.43 | 2.42 | 4.54 | -27.84 | -27.75 | -36.61 | -28.85 | -20.09 | -31.78 | -1.10 | -13.71 | -22.44 | -26.20 | -32.64 | -26.78 | -37.05 | -40.22 | -52.19 | -16.55 |
| HF | WF | false | -12.22 | 19.50 | 22.48 | 42.21 | 18.87 | -18.62 | -20.42 | 2.27 | -56.04 | 18.29 | -7.58 | -6.67 | -7.04 | -16.54 | 14.80 | 69.18 | -1.74 | -12.69 | -11.90 | -35.16 | -4.53 | -2.18 | -12.19 | -19.86 | -11.63 | 8.75 | -3.87 | -33.77 | -11.96 | -6.58 | -44.27 | -41.39 | -50.87 | -36.77 | -17.40 | -43.57 | -2.77 | -31.04 | -36.93 | -41.07 | -48.45 | -11.36 | -35.16 | -48.88 | -56.40 | 17.24 |