adenine ... thymine (WC) (0.9)MP2/CBS extrapolation: cc-pVTZ to cc-pVQZ, CCSD(T) correction in cc-pVDZ basis setFrom Dataset: S22x5: S22 in nonequilibrium geometries Dataset reference: L. Gráfová, M. Pitoňák, J. Řezáč, P. Hobza; J. Chem. Thory Comput. 2010, ASAP article Optimization level: MP2/cc-pVTZ (shifted in H-bond axis to 0.9 original H-bond distance) Tags: complex, 2 h-bond, S22x5, shifted, shorter Structure:
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N 0.000000000 0.000000000 0.000000000 C -0.738685058 -0.157889771 1.110355410 C -2.139452884 -0.168053559 0.964712563 C -2.629497187 -0.008665792 -0.331201352 N -1.918309833 0.152634753 -1.454844039 C -0.614262216 0.143659867 -1.193547121 N -3.152980999 -0.310697201 1.883518666 C -4.247466012 -0.237200328 1.144874976 N -3.994250734 -0.056604504 -0.187030096 N -0.136179412 -0.289433845 2.300428025 H 0.055161346 0.265959015 -2.035655088 H -5.252585445 -0.308958331 1.525406574 H -4.668404863 0.026245320 -0.929656824 H 0.876876426 -0.329105732 2.359811410 H -0.708581316 -0.452407073 3.108240602 N 4.674076612 0.155627547 -1.128075158 C 5.366947235 -0.031573530 0.039652507 C 4.745331442 -0.213180550 1.225999310 C 3.289690418 -0.205459536 1.237959001 N 2.678823212 -0.008913767 0.013109028 C 3.292432779 0.176239188 -1.205417098 C 5.464603172 -0.419950938 2.517000917 O 2.621308338 -0.362031655 2.261654302 O 2.694203350 0.342506569 -2.253367774 H 5.154382378 0.288458351 -2.002300903 H 1.636966971 0.000000000 0.000000000 H 6.444191927 -0.024779868 -0.049650000 H 5.195022957 0.354841198 3.233018736 H 5.183915029 -1.373098243 2.962397530 H 6.542374655 -0.403617008 2.368385087 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -15.02 |