25 benBr ... mSH 1.10From Dataset: X40x10: Dissociation curves for the X40 data setDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.1) Tags: X-bond, bromine Structure:
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C -0.189833176 -0.645396435 0.069807761 C 1.121636324 -0.354065576 0.439096514 C 1.486520953 0.962572632 0.712107225 C 0.549329390 1.989209324 0.617868956 C -0.757627135 1.681862630 0.246856908 C -1.138190460 0.370551816 -0.028582325 Br -2.038462778 3.070459841 0.115165429 H 1.852935245 -1.146434699 0.514119204 H 0.825048723 3.012176989 0.829385472 H 2.502259769 1.196433556 1.000317333 H -2.157140187 0.151608161 -0.313181471 H -0.480820487 -1.664983631 -0.142918416 S -4.458662776 6.107586708 -1.020050696 H -5.125010730 5.174091797 -1.704722905 C -3.129557824 6.348595384 -2.232479082 H -2.468796597 7.100358970 -1.809911382 H -2.566174118 5.432838230 -2.381488066 H -3.519744208 6.715450045 -3.176376625 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.731 |