37 HF ... methylamine 0.80From Dataset: X40x10: Dissociation curves for the X40 data setDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 0.8) Tags: H-bond(X-O), chlorine Structure:
9
F -0.071729041 -0.108855435 0.260652232 H -0.003218488 -0.010570213 1.202783243 N 0.042069436 0.037097622 2.572706262 H 0.996883904 0.069698664 2.905186704 C -0.633758565 -1.156701865 3.097042072 H -1.656625857 -1.170605377 2.731528112 H -0.134748593 -2.041104097 2.711221610 H -0.651758628 -1.213565217 4.185866068 H -0.407031146 0.872693620 2.923849410 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -9.096 |