03 Water ... MeNH2 (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: h-bond Structure:
10
O -0.687464896 -0.111744327 -0.019625472 H -1.046121544 0.775938208 0.012706845 H 0.274042519 0.025850654 -0.003497262 N 2.284419126 0.105172897 0.006094347 H 2.579783557 -0.447465078 -0.788696516 H 2.594499621 -0.405548194 0.822953840 C 2.943754403 1.413536862 -0.034147291 H 2.633211981 1.995261822 0.830368129 H 4.035063693 1.374241890 -0.043102960 H 2.617042131 1.949454331 -0.921971103 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -6.88 |