All results were obtained with the def2-TZVPP and def2-QZVP basis sets and extrapolated to the CBS limit.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| HF | HF-D3 | HF-D3(BJ) | ||||
|---|---|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 485.49 | -121.5286 | 486.85 | -120.1712 | 506.68 | -100.3407 |
| 2 | 321.18 | -89.7887 | 321.84 | -89.1259 | 328.10 | -82.8724 |
| 3 | 362.86 | -108.1079 | 363.32 | -107.6491 | 370.46 | -100.5096 |
| 4 | 551.60 | -161.4785 | 552.91 | -160.1671 | 571.22 | -141.8626 |
| 5 | 235.98 | -107.7750 | 236.10 | -107.6462 | 245.08 | -98.6655 |
| 6 | 291.69 | -210.3532 | 292.18 | -209.8618 | 305.69 | -196.3503 |
| 7 | 340.28 | -142.0046 | 340.88 | -141.4032 | 354.43 | -127.8498 |
| 8 | 339.87 | -134.7597 | 340.43 | -134.2023 | 353.99 | -120.6409 |
| 9 | 417.06 | -165.2424 | 417.98 | -164.3196 | 433.63 | -148.6699 |
| 10 | 159.02 | -99.7645 | 159.09 | -99.6860 | 164.04 | -94.7417 |
| 11 | 105.96 | -118.8987 | 105.99 | -118.8698 | 111.93 | -112.9328 |
| 12 | 150.58 | -145.9490 | 150.73 | -145.8009 | 159.17 | -137.3605 |
| 13 | 268.01 | -170.2715 | 268.60 | -169.6779 | 281.43 | -156.8453 |
| 14 | 3.69 | -131.0314 | 3.90 | -130.8209 | 7.94 | -126.7796 |
| 15 | -63.72 | -216.0887 | -63.25 | -215.6151 | -57.24 | -209.6138 |
| 16 | 319.70 | -111.2681 | 320.33 | -110.6358 | 327.92 | -103.0474 |
| 17 | 418.40 | -117.4915 | 420.41 | -115.4753 | 445.02 | -90.8689 |
| 18 | 119.33 | -171.2508 | 119.39 | -171.1868 | 174.16 | -116.4170 |
| 19 | 109.02 | -151.5955 | 109.21 | -151.4058 | 118.84 | -141.7779 |
| 20 | 140.16 | -206.7754 | 140.73 | -206.2105 | 156.16 | -190.7776 |
| 21 | 206.88 | -128.8655 | 207.07 | -128.6760 | 217.48 | -118.2664 |
| 22 | 163.99 | -116.7945 | 164.29 | -116.4924 | 179.34 | -101.4360 |
| 23 | 72.32 | -136.4583 | 72.60 | -136.1827 | 87.59 | -121.1931 |
| 24 | 50.19 | -118.1712 | 50.62 | -117.7361 | 71.39 | -96.9733 |
| 25 | 57.39 | -176.9565 | 58.43 | -175.9250 | 93.31 | -141.0439 |
| 26 | 186.90 | -38.3692 | 187.57 | -37.7007 | 199.42 | -25.8497 |
| 27 | 92.36 | -84.9992 | 92.60 | -84.7635 | 106.50 | -70.8627 |
| 28 | 244.29 | -68.3585 | 246.31 | -66.3369 | 266.20 | -46.4542 |
| 29 | 160.10 | -125.3506 | 160.48 | -124.9671 | 170.82 | -114.6326 |
| 30 | -16.02 | -144.1419 | -15.81 | -143.9320 | -6.97 | -135.0926 |
| 31 | 28.39 | -98.0021 | 28.83 | -97.5637 | 34.49 | -91.8959 |
| 32 | -0.60 | -102.0622 | -0.37 | -101.8258 | 9.97 | -91.4878 |
| 33 | 82.81 | -26.6770 | 82.81 | -26.6770 | 83.58 | -25.9072 |
| 34 | 68.36 | -38.8471 | 68.36 | -38.8467 | 69.58 | -37.6272 |
| 35 | 96.95 | -44.6890 | 96.95 | -44.6887 | 97.86 | -43.7801 |
| 36 | 155.83 | -77.1437 | 155.83 | -77.1384 | 158.66 | -74.3135 |
| 37 | 56.86 | -27.3604 | 56.86 | -27.3600 | 58.89 | -25.3347 |
| 38 | 155.10 | -35.6441 | 155.14 | -35.6035 | 158.92 | -31.8171 |
| 39 | 243.09 | -64.7847 | 243.16 | -64.7076 | 249.36 | -58.5063 |
| 40 | 328.36 | -92.0636 | 328.46 | -91.9592 | 337.03 | -83.3876 |
| 41 | 185.68 | -80.4763 | 185.79 | -80.3687 | 192.92 | -73.2405 |
| 42 | 293.52 | -112.0048 | 293.73 | -111.7856 | 302.42 | -103.0986 |
| 43 | 200.97 | -97.0457 | 201.00 | -97.0204 | 206.85 | -91.1725 |
| 44 | 12.05 | -134.9705 | 12.05 | -134.9701 | 17.49 | -129.5299 |
| 45 | 114.92 | -113.5606 | 114.92 | -113.5603 | 118.39 | -110.0929 |
| 46 | 174.20 | -85.5323 | 174.20 | -85.5318 | 177.48 | -82.2471 |
| 47 | 90.45 | -90.9050 | 90.45 | -90.9046 | 94.75 | -86.6035 |
| 48 | 53.92 | -98.8304 | 53.92 | -98.8298 | 56.61 | -96.1370 |
| 49 | 32.87 | -87.9520 | 32.87 | -87.9513 | 35.00 | -85.8240 |
| 50 | -15.74 | -68.8234 | -15.74 | -68.8206 | -14.11 | -67.1870 |
| 51 | -36.67 | -75.7121 | -36.67 | -75.7085 | -35.37 | -74.4090 |
| 52 | 172.73 | -69.5369 | 172.90 | -69.3735 | 182.76 | -59.5103 |
| 53 | 61.12 | -26.6085 | 61.12 | -26.6072 | 64.01 | -23.7248 |
| 54 | 129.67 | -54.2403 | 129.71 | -54.2049 | 135.82 | -48.0934 |
| 55 | 77.06 | -30.4429 | 77.06 | -30.4413 | 79.62 | -27.8842 |
| 56 | 55.67 | -70.7982 | 55.67 | -70.7967 | 60.22 | -66.2524 |
| 57 | 6.14 | -59.3063 | 6.15 | -59.3021 | 10.21 | -55.2367 |
| 58 | 8.42 | -54.3788 | 8.43 | -54.3737 | 11.47 | -51.3281 |
| 59 | 38.06 | -79.5343 | 38.06 | -79.5301 | 49.90 | -67.6902 |
| 60 | 50.71 | -53.5402 | 50.72 | -53.5334 | 60.29 | -43.9572 |
| 61 | 18.08 | -41.6699 | 18.10 | -41.6516 | 25.35 | -34.3984 |
| 62 | -6.79 | -9.4614 | -6.50 | -9.1740 | 3.67 | 0.9970 |
| 63 | 17.91 | -49.5502 | 17.91 | -49.5484 | 24.93 | -42.5308 |
| 64 | 61.74 | -23.2476 | 61.74 | -23.2466 | 64.09 | -20.9038 |
| 65 | 231.82 | -49.4697 | 231.98 | -49.3068 | 237.73 | -43.5561 |
| 66 | -16.16 | -121.3955 | -16.15 | -121.3946 | -11.34 | -116.5762 |
| 67 | 137.49 | -45.0285 | 137.49 | -45.0276 | 140.13 | -42.3924 |
| 68 | 51.26 | -31.8379 | 51.26 | -31.8377 | 52.85 | -30.2469 |
| 69 | 117.68 | -64.9144 | 117.68 | -64.9065 | 121.30 | -61.2875 |
| 70 | 198.92 | -114.5004 | 199.02 | -114.4041 | 205.03 | -108.3925 |
| 71 | 54.71 | -103.9442 | 54.80 | -103.8530 | 57.97 | -100.6780 |
| 72 | 52.48 | -21.0917 | 52.48 | -21.0876 | 56.05 | -17.5229 |
| 73 | 168.66 | -44.5065 | 168.97 | -44.1955 | 175.91 | -37.2614 |
| 74 | 119.97 | -43.8084 | 119.98 | -43.8042 | 123.67 | -40.1097 |
| 75 | 92.51 | -30.1093 | 92.54 | -30.0845 | 102.21 | -20.4138 |
| 76 | 52.58 | -21.3396 | 52.58 | -21.3382 | 55.98 | -17.9409 |
| 77 | 256.95 | -68.0016 | 257.66 | -67.2945 | 268.78 | -56.1724 |
| 78 | 110.63 | -82.4230 | 110.63 | -82.4206 | 115.75 | -77.3042 |
| 79 | 99.41 | -43.2999 | 99.41 | -43.2963 | 103.08 | -39.6258 |
| 80 | 96.83 | -75.3884 | 96.83 | -75.3857 | 104.25 | -67.9728 |
| 81 | 52.18 | -53.6378 | 52.18 | -53.6366 | 56.99 | -48.8320 |
| 82 | 80.86 | -51.8625 | 80.86 | -51.8611 | 83.28 | -49.4363 |
| 83 | 241.61 | -67.4909 | 241.84 | -67.2550 | 246.17 | -62.9297 |
| 84 | 258.73 | -101.1988 | 258.86 | -101.0663 | 269.30 | -90.6295 |
| 85 | 338.25 | -107.8266 | 338.61 | -107.4653 | 350.34 | -95.7384 |
| 86 | 428.57 | -135.5290 | 429.18 | -134.9203 | 443.74 | -120.3647 |
| 87 | 299.88 | -139.5617 | 300.21 | -139.2347 | 311.77 | -127.6743 |
| 88 | 182.46 | -96.9589 | 182.59 | -96.8313 | 187.71 | -91.7103 |
| 89 | 257.48 | -117.1779 | 257.75 | -116.9111 | 265.36 | -109.3006 |
| 90 | 246.55 | -143.5858 | 246.68 | -143.4622 | 253.17 | -136.9731 |
| 91 | 78.85 | -127.0366 | 78.91 | -126.9777 | 83.85 | -122.0384 |
| 92 | 54.56 | -173.3198 | 54.64 | -173.2363 | 60.91 | -166.9667 |
| 93 | 86.31 | -184.5413 | 86.47 | -184.3815 | 93.52 | -177.3255 |
| 94 | -57.94 | -205.3679 | -57.86 | -205.2943 | -52.78 | -200.2137 |
| 95 | 71.63 | -103.9042 | 71.68 | -103.8460 | 75.58 | -99.9501 |
| 96 | 134.17 | -134.9196 | 134.41 | -134.6804 | 139.94 | -129.1471 |
| 97 | -41.00 | -134.7841 | -40.87 | -134.6525 | -37.30 | -131.0838 |
| 98 | 78.61 | -87.6235 | 78.71 | -87.5239 | 85.00 | -81.2317 |
| 99 | 97.70 | -67.4341 | 97.93 | -67.2037 | 110.87 | -54.2639 |
| MD | -95.86 | -95.62 | -87.35 | |||
| MAD | 95.86 | 95.62 | 87.37 | |||
| RMSD | Error | Error | 98.31 | |||