04 methane ... I2 1.00From 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 1.0) Tags: dispersion, iodine Structure:
7
C -0.032603 -0.245329 -0.035933 I -2.470315 -2.687736 -1.235348 I -4.245194 -4.464741 -2.108170 H -0.980553 0.254481 -0.212468 H -0.160128 -1.020226 0.714308 H 0.692193 0.480189 0.320357 H 0.328323 -0.685520 -0.960895 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.324 |