48 Pyridine ... Pyridine (TS) (1.05)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.05) Tags: mixed Structure:
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N 1.322762722 -0.010375977 1.019183728 C 0.651286010 -1.148992028 0.796801192 H 1.200418421 -2.065528084 0.973672822 C -0.672681303 -1.194711724 0.366656928 H -1.157193621 -2.147321411 0.206464071 C -1.347196755 0.003133988 0.152144011 H -2.375356526 0.008405422 -0.182293017 C -0.664557967 1.194090624 0.379001986 H -1.142626333 2.151557646 0.228720506 C 0.658895764 1.134978544 0.808859868 H 1.214102717 2.045910451 0.995438309 N 0.415055744 0.000605868 6.899620057 C 1.285723761 -0.005006923 5.880207024 H 2.333580335 -0.003758398 6.154509816 C 0.912338025 -0.012074684 4.538378952 H 1.659798688 -0.016238703 3.757279304 C -0.443710532 -0.013488748 4.225963486 H -0.773439211 -0.018944225 3.195682038 C -1.361813796 -0.007773662 5.271133100 H -2.426263832 -0.008623052 5.082397314 C -0.886209992 -0.000856007 6.580091950 H -1.578393655 0.003727122 7.413283155 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.45 |