Table 1.
Optimal absolute (s abs) and relative (s rel) harmonic frequency scaling factors were determined for the listed quantum‐chemical approximations with Equations 4 and 5, respectively. aRMSD denotes the values of the absolute root‐mean‐square deviations (Equation 2) computed for the dataset sets of frequencies with the corresponding scale factors.
|
Method |
Absolute scaling |
Relative scaling |
||||
|---|---|---|---|---|---|---|
|
DF |
Dn |
Basis |
s abs |
aRMSD, cm−1 |
s rel |
aRMSD, cm−1 |
|
6‐31G |
0.9911(6) |
72 |
1.018(2) |
84 |
||
|
D3BJ |
def2‐SVP |
0.9972(3) |
41 |
1.013(1) |
48 |
|
|
BLYP |
def2‐TZVP |
0.9960(3) |
41 |
1.017(1) |
52 |
|
|
6‐31G |
0.9912(6) |
72 |
1.017(2) |
83 |
||
|
D4 |
def2‐SVP |
0.9973(3) |
41 |
1.013(1) |
48 |
|
|
def2‐TZVP |
0.9961(3) |
41 |
1.017(1) |
52 |
||
|
6‐31G |
0.9848(6) |
67 |
1.010(2) |
79 |
||
|
D3BJ |
def2‐SVP |
0.9904(4) |
42 |
1.006(1) |
48 |
|
|
PBE |
def2‐TZVP |
0.9923(3) |
39 |
1.011(1) |
48 |
|
|
6‐31G |
0.9849(6) |
67 |
1.010(2) |
78 |
||
|
D4 |
def2‐SVP |
0.9905(4) |
42 |
1.005(1) |
48 |
|
|
def2‐TZVP |
0.9925(3) |
39 |
1.010(1) |
47 |
||
|
6‐31G |
0.9611(5) |
63 |
0.981(1) |
71 |
||
|
D3BJ |
def2‐SVP |
0.9664(3) |
36 |
0.975(1) |
39 |
|
|
B3LYP |
def2‐TZVP |
0.9671(3) |
32 |
0.979(1) |
37 |
|
|
6‐31G |
0.9613(5) |
63 |
0.981(1) |
72 |
||
|
D4 |
def2‐SVP |
0.9666(3) |
36 |
0.976(1) |
39 |
|
|
def2‐TZVP |
0.9673(3) |
32 |
0.979(1) |
37 |
||
|
6‐31G |
0.9509(5) |
59 |
0.969(1) |
66 |
||
|
D3BJ |
def2‐SVP |
0.9555(3) |
39 |
0.963(1) |
41 |
|
|
PBE0 |
def2‐TZVP |
0.9591(3) |
33 |
0.967(1) |
36 |
|
|
6‐31G |
0.9510(5) |
59 |
0.969(1) |
66 |
||
|
D4 |
def2‐SVP |
0.9556(3) |
39 |
0.963(1) |
41 |
|
|
def2‐TZVP |
0.9591(3) |
33 |
0.967(1) |
36 |
||
|
HF‐3c |
0.8400(6) |
82 |
0.858(1) |
89 |
||
|
PBEh‐3c |
0.9329(3) |
33 |
0.935(1) |
33 |
||
|
r2SCAN‐3c |
0.9688(3) |
35 |
0.982(1) |
41 |
||