48 Pyridine ... Pyridine (TS) (2.00)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 2.0) Tags: mixed Structure:
22
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 -0.323943182 -0.014047318 9.400804791 C 0.546724835 -0.019660109 8.381391758 H 1.594581409 -0.018411584 8.655694550 C 0.173339099 -0.026727870 7.039563686 H 0.920799762 -0.030891889 6.258464038 C -1.182709458 -0.028141934 6.727148220 H -1.512438137 -0.033597411 5.696866772 C -2.100812722 -0.022426848 7.772317834 H -3.165262758 -0.023276238 7.583582048 C -1.625208918 -0.015509193 9.081276684 H -2.317392581 -0.010926064 9.914467889 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.37 |