48 Pyridine ... Pyridine (TS) (0.90)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 0.9) 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 0.538781026 0.003059145 6.480864659 C 1.409449043 -0.002553646 5.461451626 H 2.457305617 -0.001305121 5.735754418 C 1.036063307 -0.009621407 4.119623554 H 1.783523970 -0.013785426 3.338523906 C -0.319985250 -0.011035471 3.807208088 H -0.649713929 -0.016490948 2.776926640 C -1.238088514 -0.005320385 4.852377702 H -2.302538550 -0.006169775 4.663641916 C -0.762484710 0.001597270 6.161336552 H -1.454668373 0.006180399 6.994527757 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.53 |