48 Pyridine ... Pyridine (TS) (1.25)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 1.25) 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 0.255110067 -0.002565603 7.440965478 C 1.125778084 -0.008178394 6.421552445 H 2.173634658 -0.006929869 6.695855237 C 0.752392348 -0.015246155 5.079724373 H 1.499853011 -0.019410174 4.298624725 C -0.603656209 -0.016660219 4.767308907 H -0.933384888 -0.022115696 3.737027459 C -1.521759473 -0.010945133 5.812478521 H -2.586209509 -0.011794523 5.623742735 C -1.046155669 -0.004027478 7.121437371 H -1.738339332 0.000555651 7.954628576 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.29 |