User talk:Ft311
BH3 Optimization (3-21G basis set)
Optimised distance = 1.19349 Optimised angle = 30.000
Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000271 0.000300 YES Maximum Displacement 0.001610 0.001800 YES RMS Displacement 0.001054 0.001200 YES Predicted change in Energy=-1.071764D-06 Optimization completed. -- Stationary point found.
BH3 Optimization [6-31G(d,p)basis set]
| 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 |
Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000271 0.000300 YES Maximum Displacement 0.001610 0.001800 YES RMS Displacement 0.001054 0.001200 YES Predicted change in Energy=-1.071764D-06 Optimization completed. -- Stationary point found.
| Summary | Results |
|---|---|
| File name | BH3 Optimisation 631g_dp |
| File type | .log |
| Calculation Type | FOPT |
| Calculation Method | RB3LYP |
| Basis set | 6-31G(d,p) |
| Charge | 0 |
| Spin | Singlet |
| E(RB3LYP) | -26.61532363 a.u. |
| RMS Gradient Norm | 0.00000871 a.u. |
| Imaginary | Freq |
| Dipole moment | 0.0000 Debye |
| Point Group | D3H |