Rep:Mod:frederickT
Computational Inorganic Lab
BH3 Optimization (3-21G basis set)
This is the link to the completed BH3 optimisation log file: opt_bh3
Summery calculation
| Summary | Results |
|---|---|
| File name | BH3 Optimisation |
| File type | .log |
| Calculation Type | FOPT |
| Calculation Method | RB3LYP |
| Basis set | 3-21G |
| Charge | 0 |
| Spin | Singlet |
| E(RB3LYP) | -26.46226338 a.u. |
| RMS Gradient Norm | 0.00020672 a.u. |
| Imaginary | Freq |
| Dipole moment | 0.0000 Debye |
| Point Group | D3H |