62 Pentane ... AcNH2 (0.95)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 0.95) Tags: mixed Structure:
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C -2.587776049 -0.323105663 0.469458281 H -2.610389098 -0.876366037 -0.469619463 H -2.659744098 -1.051886544 1.277714106 H -3.476035067 0.305624599 0.508961287 C -1.309559821 0.497394244 0.585062602 H -1.317250596 1.083261898 1.506341079 H -1.262376728 1.215573754 -0.236776166 C -0.056829660 -0.368260293 0.558440171 H -0.086175261 -1.073358819 1.395875370 H -0.053809192 -0.976843331 -0.351473927 C 1.231596056 0.440065587 0.632032464 H 1.213283398 1.053561928 1.534593047 H 1.266297334 1.131376624 -0.213105634 C 2.472575228 -0.443144406 0.619221484 H 2.520718878 -1.035263421 -0.294896953 H 3.387734375 0.144089745 0.683908711 H 2.459297033 -1.139364229 1.458618215 C 0.040796031 0.198320171 4.052253211 O 0.067708298 1.383393652 3.760412025 N 1.173376303 -0.553557476 4.155073156 H 2.044316556 -0.130976957 3.886410901 H 1.134438339 -1.545444140 4.286496080 C -1.249424949 -0.540617317 4.316707040 H -1.102174945 -1.501338677 4.803831406 H -1.755652474 -0.698926247 3.365893693 H -1.887368897 0.086619114 4.931978893 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.5 |