18 Water ... Pyridine (1.25)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 1.25) Tags: h-bond Structure:
14
O -0.552831024 -0.101697490 -0.000498788 H -0.871759633 0.801792198 0.000144400 H 0.412659497 -0.001832248 -0.000251810 N 2.903944138 0.123864225 0.000257093 C 3.599850777 0.089893433 1.145004939 H 3.015178226 0.113504375 2.055872967 C 4.988874369 0.024711001 1.195001003 H 5.494780750 -0.000143154 2.149330125 C 5.700037514 -0.008414797 0.000089857 H 6.779877465 -0.060188350 0.000009429 C 4.988729216 0.024644346 -1.194711440 H 5.494526163 -0.000228681 -2.149110041 C 3.599699202 0.089839337 -1.144565180 H 3.014930319 0.113439992 -2.055357733 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.93 |