62 Pentane ... AcNH2 (1.10)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 1.1) 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 0.049078956 0.216035118 4.441817933 O 0.075991223 1.401108599 4.149976747 N 1.181659228 -0.535842529 4.544637878 H 2.052599481 -0.113262010 4.275975623 H 1.142721264 -1.527729193 4.676060802 C -1.241142024 -0.522902370 4.706271762 H -1.093892020 -1.483623730 5.193396128 H -1.747369549 -0.681211300 3.755458415 H -1.879085972 0.104334061 5.321543615 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.04 |