48 Pyridine ... Pyridine (TS) (1.50)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 1.5) 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 0.059647128 -0.006441326 8.102521133 C 0.930315145 -0.012054117 7.083108100 H 1.978171719 -0.010805592 7.357410892 C 0.556929409 -0.019121878 5.741280028 H 1.304390072 -0.023285897 4.960180380 C -0.799119148 -0.020535942 5.428864562 H -1.128847827 -0.025991419 4.398583114 C -1.717222412 -0.014820856 6.474034176 H -2.781672448 -0.015670246 6.285298390 C -1.241618608 -0.007903201 7.782993026 H -1.933802271 -0.003320072 8.616184231 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.18 |