GENERAL INFO
| Title: | /Int-2-19_complex/optimisation-frequencies_generation_from_Int-1 int1NHsalt-pherot_wB97XD_def2svp_SMD-DCM_scanbiorth |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486108 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco |
| Formula: | C37H31NO2P2 |
| Calculation type: | Single point Structure |
| Method(s): | - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Frozen section
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
