The details of frequency calculations.
Basis set | TZP |
Frozen core | Small |
Task | GO & frequency calculation |
XC | Becke–Perdew |
Frequency | Analytical |
Numerical quality | Excellent |
Basis set | TZP |
Frozen core | Small |
Task | GO & frequency calculation |
XC | Becke–Perdew |
Frequency | Analytical |
Numerical quality | Excellent |