31 Uracil ... EtheneFrom Dataset: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular StructureDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) Tags: dispersion pi-pi Structure:
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N -0.050873655 -0.980081266 0.033962193 H -0.053222049 -1.990693742 0.049821668 C -1.308813157 -0.361876381 0.004025957 O -2.327219998 -1.032554922 -0.005828865 C -1.236818490 1.088048291 -0.012224403 H -2.152738973 1.651460442 -0.054774427 C -0.035194332 1.697835844 0.033704832 H 0.070366356 2.772475747 0.031882239 N 1.134529129 0.990282506 0.091844614 H 2.023720319 1.456772182 0.155692772 C 1.193185991 -0.391832869 0.115775123 O 2.236397967 -1.011188263 0.194185623 C 0.726007257 0.025053492 3.398190437 H 1.243124994 -0.845934404 3.020963842 H 1.331618262 0.812047536 3.825504771 C -0.602769244 0.125643940 3.348943508 H -1.214772131 -0.661835650 2.932042790 H -1.114594235 0.996713531 3.732943273 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -3.38 | |
| CCSD(T)/CBS(haTZ) | yes | -3.341 | |
| CCSD(T)/CBS(haD->TZ) | yes | -3.329 | |
| MP2/cc-pVTZ | yes | -3.047 | |
| MP2/aug-cc-pVDZ | yes | -3.398 | |
| MP2/CBS | yes | -4.011 | |
| MP2C/CBS | yes | -3.273 | |
| SCS-MP2/CBS | yes | -2.769 | |
| SCS-MI-MP2/CBS | yes | -3.151 | |
| DW-MP2/CBS | yes | -3.187 | |
| MP3/CBS | yes | -2.838 | |
| MP2.5/CBS | yes | -3.424 | |
| CCSD/CBS | yes | -2.681 | |
| SCS-CCSD/CBS | yes | -3.337 | |
| SCS-MI-CCSD/CBS | yes | -3.429 |