03 Water ... MeNH2 (1.50)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 1.5) 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 3.289707351 0.144837961 0.010890628 H 3.585071782 -0.407800014 -0.783900235 H 3.599787846 -0.365883130 0.827750121 C 3.949042628 1.453201926 -0.029351010 H 3.638500206 2.034926886 0.835164410 H 5.040351918 1.413906954 -0.038306679 H 3.622330356 1.989119395 -0.917174822 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.98 |