Vibrational scaling factor outlier molecules
The following table lists two numbers.
The first is the number of molecules used to calculate the vibrational scaling factors.
For details see section
VII.C.1.
The second is the number of molecules whose scaled vibrations are within a factor of 0.85 to 1.1 of the experimental frequency.
The ratio between the two numbers is a measure of how well the method and basis set perform at predicting vibrational frequencies.
Click on an entry for the list of molecules used to compute the vibrational scaling factor.
Methods with predefined basis sets
| semi-empirical | AM1 |
231 / 58
|
|---|
| PM3 |
227 / 34
|
|---|
| PM6 |
291 / 49
|
|---|
| MNDOd | |
|---|
| composite | G1 | |
|---|
| G2MP2 | |
|---|
| G2 | |
|---|
| G3 | |
|---|
| G3B3 | |
|---|
| G3MP2 | |
|---|
| G4 | |
|---|
| CBS-Q | |
|---|
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the
glossary in section I.C.
Predefined means the basis set used is determined by the method.
