48 Pyridine ... Pyridine (TS) (1.10)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 1.1) 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 0.374646462 -0.000195385 7.036387614 C 1.245314479 -0.005808176 6.016974581 H 2.293171053 -0.004559651 6.291277373 C 0.871928743 -0.012875937 4.675146509 H 1.619389406 -0.017039956 3.894046861 C -0.484119814 -0.014290001 4.362731043 H -0.813848493 -0.019745478 3.332449595 C -1.402223078 -0.008574915 5.407900657 H -2.466673114 -0.009424305 5.219164871 C -0.926619274 -0.001657260 6.716859507 H -1.618802937 0.002925869 7.550050712 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.22 |