Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
Click on an entry for the list of the molecules and the poorly predicted vibrational modes.
semi-empirical | AM1 | 61 |
---|---|---|
PM3 | 301 | |
molecular mechanics | DREIDING | 580 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 219 | 197 | 152 | 156 | 82 | 80 | 104 | 101 | 102 | 109 | 100 | 95 | 95 | 37 | 86 | 98 | 18 | 83 | |
ROHF | 23 | 13 | 12 | 15 | 6 | 11 | 11 | |||||||||||||
density functional | LSDA | 207 | 164 | 125 | 146 | 68 | 67 | 65 | 82 | 65 | 66 | 70 | 58 | 58 | 4 | 44 | ||||
BLYP | 224 | 179 | 107 | 172 | 53 | 59 | 64 | 57 | 66 | 64 | 84 | 55 | 49 | |||||||
B1B95 | 186 | 155 | 105 | 136 | 52 | 62 | 55 | 63 | 59 | 58 | 63 | 55 | 44 | |||||||
B3LYP | 197 | 171 | 112 | 137 | 55 | 66 | 68 | 65 | 61 | 46 | 46 | 77 | 71 | 12 | 78 | 14 | ||||
B3LYPultrafine | 58 | |||||||||||||||||||
B3PW91 | 187 | 154 | 118 | 140 | 61 | 64 | 75 | 64 | 57 | 55 | 60 | 54 | 45 | |||||||
mPW1PW91 | 184 | 165 | 121 | 129 | 68 | 55 | 61 | 64 | 60 | 57 | 67 | 56 | 46 | |||||||
PBEPBE | 210 | 177 | 127 | 150 | 65 | 61 | 67 | 65 | 61 | 63 | 44 | 66 | 54 | 47 | ||||||
PBEPBEultrafine | 50 | |||||||||||||||||||
HSEh1PBE | 107 | |||||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ | ||
Moller Plesset perturbation | MP2 | 229 | 189 | 127 | 167 | 107 | 81 | 118 | 94 | 90 | 77 | 92 | 56 | 61 | 43 | 42 | ||||
MP2=FULL | 136 | 52 | 69 | 78 | 79 | 82 | 91 | 86 | 24 | 61 | 43 | 26 | 8 | 37 | ||||||
MP3 | 70 | |||||||||||||||||||
MP4 | 71 | 47 | 15 | |||||||||||||||||
B2PLYP | 80 | |||||||||||||||||||
Configuration interaction | CID | 53 | 39 | 35 | 49 | 36 | ||||||||||||||
CISD | 55 | 38 | 29 | 49 | 23 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ | ||
Quadratic configuration interaction | QCISD | 172 | 41 | 51 | 45 | 62 | 49 | 50 | 43 | 40 | ||||||||||
QCISD(T) | 25 | 2 | 1 | 8 | 9 | 5 | ||||||||||||||
Coupled Cluster | CCD | 73 | 47 | 50 | 64 | 37 | 22 | 39 | 39 | 14 | ||||||||||
CCSD | 26 | 1 | 5 | 1 | ||||||||||||||||
CCSD(T) | 31 | 7 | 12 | 10 | 15 | 12 | 13 | 10 | 8 | |||||||||||
CCSD(T)=FULL | 11 | 2 | ||||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
---|---|---|---|---|---|---|---|
hartree fock | HF | 168 | 89 | 171 | 102 | 163 | 158 |
density functional | B3LYP | 163 | 51 | 159 | 74 | 167 | 169 |
Moller Plesset perturbation | MP2 | 184 | 90 | 201 | 107 | 174 | 176 |