48 Pyridine ... Pyridine (TS) (1.00)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 1.0) 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 0.455859206 0.001414936 6.761518371 C 1.326527223 -0.004197855 5.742105338 H 2.374383797 -0.002949330 6.016408130 C 0.953141487 -0.011265616 4.400277266 H 1.700602150 -0.015429635 3.619177618 C -0.402907070 -0.012679680 4.087861800 H -0.732635749 -0.018135157 3.057580352 C -1.321010334 -0.006964594 5.133031414 H -2.385460370 -0.007813984 4.944295628 C -0.845406530 -0.000046939 6.441990264 H -1.537590193 0.004536190 7.275181469 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.53 |