48 Pyridine ... Pyridine (TS) (0.95)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 0.95) 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 0.497042323 0.002231532 6.622131723 C 1.367710340 -0.003381259 5.602718690 H 2.415566914 -0.002132734 5.877021482 C 0.994324604 -0.010449020 4.260890618 H 1.741785267 -0.014613039 3.479790970 C -0.361723953 -0.011863084 3.948475152 H -0.691452632 -0.017318561 2.918193704 C -1.279827217 -0.006147998 4.993644766 H -2.344277253 -0.006997388 4.804908980 C -0.804223413 0.000769657 6.302603616 H -1.496407076 0.005352786 7.135794821 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.31 |