04 methane ... I2 0.95From 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 0.95) Tags: dispersion, iodine Structure:
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C -0.032603000 -0.245329000 -0.035933000 I -2.349443697 -2.566655447 -1.175884734 I -4.124322697 -4.343660447 -2.048706734 H -0.980553000 0.254481000 -0.212468000 H -0.160128000 -1.020226000 0.714308000 H 0.692193000 0.480189000 0.320357000 H 0.328323000 -0.685520000 -0.960895000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.295 |