62 Pentane ... AcNH2 (1.25)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 1.25) 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 0.057215595 0.233437197 4.824502446 O 0.084127862 1.418510678 4.532661260 N 1.189795867 -0.518440450 4.927322391 H 2.060736120 -0.095859931 4.658660136 H 1.150857903 -1.510327114 5.058745315 C -1.233005385 -0.505500291 5.088956275 H -1.085755381 -1.466221651 5.576080641 H -1.739232910 -0.663809221 4.138142928 H -1.870949333 0.121736140 5.704228128 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.12 |