62 Pentane ... AcNH2 (2.00)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 2.0) 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 0.097755588 0.320141324 6.731189991 O 0.124667855 1.505214805 6.439348805 N 1.230335860 -0.431736323 6.834009936 H 2.101276113 -0.009155804 6.565347681 H 1.191397896 -1.423622987 6.965432860 C -1.192465392 -0.418796164 6.995643820 H -1.045215388 -1.379517524 7.482768186 H -1.698692917 -0.577105094 6.044830473 H -1.830409340 0.208440267 7.610915673 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.27 |