20 AcOH ... AcOHFrom 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: 2 h-bond Structure:
16
C -1.061709204 1.297140572 0.292060003 O -0.358161116 2.270458613 0.531812668 O -0.589303516 0.094917758 0.003788813 H 0.404435659 0.127722621 0.018411838 C -2.558427798 1.342549823 0.296257320 H -2.895997978 2.347464002 0.518316340 H -2.932889278 1.022390451 -0.672995551 H -2.937211960 0.644910433 1.039557084 C 2.789348447 1.108419242 0.271183758 O 2.085730082 0.135104754 0.031396156 O 2.316922113 2.310854630 0.558962229 H 1.323133573 2.277956396 0.544561725 C 4.286060895 1.062516496 0.269219363 H 4.623640459 0.061197303 0.031693868 H 4.667559440 1.772869435 -0.460249535 H 4.657577206 1.365211013 1.245274724 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -19.093 | |
| CCSD(T)/CBS(haTZ) | yes | -19.301 | |
| CCSD(T)/CBS(haD->TZ) | yes | -19.415 | |
| MP2/cc-pVTZ | yes | -17.362 | |
| MP2/aug-cc-pVDZ | yes | -16.643 | |
| MP2/CBS | yes | -19 | |
| MP2C/CBS | yes | -18.982 | |
| SCS-MP2/CBS | yes | -17.309 | |
| SCS-MI-MP2/CBS | yes | -19.396 | |
| DW-MP2/CBS | yes | -19 | |
| MP3/CBS | yes | -19.222 | |
| MP2.5/CBS | yes | -19.111 | |
| CCSD/CBS | yes | -18.385 | |
| SCS-CCSD/CBS | yes | -18.194 | |
| SCS-MI-CCSD/CBS | yes | -18.979 |