Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | NH2CONHC2H5 | 625525 | Urea, ethyl- | 0.0 | |
b | NH(CH3)CONH(CH3) | 96311 | Urea, N,N'-dimethyl- | 35.9 | |
c | N(CH3)2CONH2 | 598947 | Urea, N,N-dimethyl- | 37.5 |
semi-empirical | AM1 | 0.0 a 51.9 c |
---|---|---|
PM3 | 0.0 a 25.4 c |
|
MNDOd | 0.0 a 44.0 c |
|
composite | G1 | 0.0 a 23.3 b 22.9 c |
G2MP2 | 0.0 a 24.1 b 24.6 c |
|
G2 | 0.0 a 24.3 b 24.9 c |
|
G3 | 0.0 a 25.3 b 25.6 c |
|
G3B3 | 0.0 a 25.4 b 26.0 c |
|
G3MP2 | 0.0 a 26.0 c |
|
G4 | 0.0 a 27.0 b 27.0 c |
|
CBS-Q | NC |
|
molecular mechanics | MM3 | 0.0 a 35.6 c |
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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 3.3 b 8.9 c |
0.0 a 12.5 b 20.1 c |
0.0 a 12.5 b 20.1 c |
0.0 a 28.4 b 35.4 c |
0.0 a 15.8 b 26.9 c |
0.0 a 22.0 b 32.3 c |
0.0 a 25.3 b |
0.0 a 19.5 b 28.8 c |
0.0 a 22.8 b 33.0 c |
0.0 a 20.4 b 30.3 c |
0.0 a 34.4 c |
0.0 a 24.9 b 34.9 c |
0.0 a 20.8 b 31.4 c |
0.0 a 24.5 b 34.5 c |
0.0 a 26.9 b 37.1 c |
0.0 a 24.9 b 35.4 c |
0.0 a 34.5 c |
0.0 a 24.9 b 35.3 c |
density functional | LSDA | 0.0 a -6.2 c |
0.0 a 3.0 b 5.5 c |
0.0 a 5.5 c |
0.0 a 18.0 c |
0.0 a 12.6 b 8.7 c |
0.0 a 17.2 b 13.9 c |
0.0 a 25.5 b 21.2 c |
0.0 a 19.4 b 14.7 c |
0.0 a 21.6 b 18.1 c |
0.0 a 15.6 b 11.5 c |
0.0 a 17.6 b 14.0 c |
0.0 a 24.5 b 20.2 c |
0.0 a 27.6 b 22.2 c |
NC |
0.0 a 20.2 c |
|||
BLYP | 0.0 a -3.1 b 0.4 c |
0.0 a 1.9 b 9.8 c |
NC |
0.0 a 18.8 b 23.4 c |
0.0 a 12.2 b 15.0 c |
0.0 a 17.1 b 20.4 c |
0.0 a 24.5 b 28.6 c |
NC |
0.0 a 21.0 b 24.3 c |
0.0 a 16.2 b 17.9 c |
NC |
0.0 a 19.1 b 21.5 c |
0.0 a 23.6 b 26.5 c |
0.0 a 27.8 b 29.9 c |
NC |
0.0 a 26.5 c |
|||
B1B95 | 0.0 a 2.3 b 2.9 c |
0.0 a 19.0 b 13.2 c |
0.0 a 18.9 b 13.2 c |
0.0 a 36.6 b 26.5 c |
0.0 a 15.7 b 17.3 c |
0.0 a 69.3 b 22.4 c |
0.0 a 38.0 b 27.7 c |
0.0 a 32.5 b 20.8 c |
0.0 a 35.0 b 24.8 c |
0.0 a 29.3 b 20.1 c |
NC |
0.0 a 30.6 b 22.4 c |
0.0 a 26.1 b 26.7 c |
0.0 a 29.8 b 29.8 c |
NC |
0.0 a 26.7 c |
|||
B3LYP | 0.0 a -1.2 b 2.4 c |
0.0 a 5.5 b 13.0 c |
0.0 a 5.5 b 13.0 c |
0.0 a 21.8 b 26.4 c |
0.0 a 13.8 b 17.5 c |
0.0 a 19.1 b 22.9 c |
0.0 a 25.5 b 29.2 c |
0.0 a 19.4 b 22.1 c |
0.0 a 22.5 b 26.1 c |
0.0 a 18.1 b 20.6 c |
0.0 a 28.8 c |
0.0 a 25.7 b 30.2 c |
0.0 a 20.4 b 23.5 c |
0.0 a 24.9 b 28.0 c |
0.0 a 28.5 b 31.1 c |
0.0 a 26.3 b 29.9 c |
0.0 a 28.0 c |
||
B3LYPultrafine | NC |
0.0 a 13.9 b 17.5 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 26.2 b 29.9 c |
|||||||||
B3PW91 | 0.0 a 1.4 b 5.6 c |
0.0 a 10.3 b 16.6 c |
0.0 a 10.3 b 16.6 c |
0.0 a 23.8 b 28.2 c |
0.0 a 16.3 b 19.5 c |
0.0 a 21.5 b 24.8 c |
0.0 a 27.2 b 29.8 c |
0.0 a 21.4 b 23.3 c |
0.0 a 24.4 b 27.1 c |
0.0 a 20.3 b 22.6 c |
NC |
0.0 a 21.6 b 24.4 c |
0.0 a 26.6 b 28.8 c |
0.0 a 29.4 b 31.2 c |
NC |
0.0 a 28.8 c |
|||
mPW1PW91 | 0.0 a 1.8 b 5.4 c |
0.0 a 4.7 b 16.2 c |
0.0 a 10.5 b 16.3 c |
0.0 a 24.3 b 28.2 c |
0.0 a 11.2 b 19.4 c |
0.0 a 16.5 b 24.7 c |
0.0 a 22.4 b 29.8 c |
0.0 a 16.3 b 23.0 c |
0.0 a 24.7 b 26.9 c |
0.0 a 20.7 b 22.7 c |
NC |
0.0 a 16.2 b 24.1 c |
0.0 a 27.1 b 28.8 c |
0.0 a 29.9 b 31.2 c |
NC |
0.0 a 28.8 c |
|||
M06-2X | NC |
NC |
0.0 a 10.1 b 11.1 c |
NC |
0.0 a 14.5 b 14.8 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
PBEPBE | 0.0 a 2.4 b 4.2 c |
0.0 a 6.1 b 11.4 c |
0.0 a 6.1 b 11.4 c |
0.0 a 21.6 b 24.5 c |
0.0 a 15.4 b 15.9 c |
0.0 a 20.4 b 21.2 c |
0.0 a 27.6 b 27.8 c |
0.0 a 20.9 b 20.5 c |
0.0 a 23.8 b 24.3 c |
0.0 a 19.2 b 18.9 c |
NC |
0.0 a 21.1 b 21.3 c |
0.0 a 26.6 b 26.4 c |
0.0 a 30.2 b 29.3 c |
NC |
0.0 a 26.4 c |
|||
PBEPBEultrafine | NC |
0.0 a 15.4 b 15.9 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||
PBE1PBE | NC |
NC |
NC |
NC |
0.0 a 17.3 b 19.2 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
HSEh1PBE | NC |
0.0 a 10.1 b 15.3 c |
NC |
NC |
0.0 a 16.9 b 18.7 c |
NC |
0.0 a 28.1 b 29.3 c |
NC |
NC |
NC |
NC |
NC |
0.0 a 27.6 b 28.2 c |
NC |
NC |
||||
TPSSh | NC |
NC |
NC |
NC |
0.0 a 9.9 b 12.7 c |
NC |
0.0 a 20.5 b 22.8 c |
NC |
NC |
0.0 a 13.3 b 15.2 c |
NC |
NC |
0.0 a 19.9 b 21.7 c |
NC |
NC |
||||
wB97X-D | NC |
NC |
0.0 a 16.0 b 18.3 c |
NC |
0.0 a 18.9 b 19.4 c |
NC |
0.0 a 29.3 b 30.0 c |
NC |
0.0 a 26.7 b 26.7 c |
NC |
0.0 a 29.3 b 29.9 c |
0.0 a 29.3 b 30.0 c |
0.0 a 28.4 b 28.1 c |
NC |
0.0 a 29.5 b 29.9 c |
||||
B97D3 | 0.0 a 10.3 b 12.6 c |
0.0 a 16.2 b 15.5 c |
0.0 a 27.4 b 26.4 c |
0.0 a 24.6 b 23.4 c |
0.0 a 27.1 b 25.9 c |
0.0 a 27.8 b 26.9 c |
0.0 a 26.6 b 25.1 c |
0.0 a 28.1 b 27.0 c |
|||||||||||
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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 2.9 b 3.1 c |
0.0 a 14.1 b 14.8 c |
0.0 a 14.1 b 14.8 c |
0.0 a 29.2 b 28.9 c |
0.0 a 19.9 b 20.4 c |
0.0 a 23.7 b 24.1 c |
b |
0.0 a 25.6 b 25.1 c |
0.0 a 28.4 b 28.2 c |
0.0 a 23.8 b 21.1 c |
0.0 a 28.0 b 26.7 c |
0.0 a 26.2 b 25.3 c |
NC |
NC |
NC |
|||
MP2=FULL | NC |
NC |
NC |
NC |
0.0 a 19.7 b 20.6 c |
NC |
NC |
0.0 a 25.8 b 24.8 c |
0.0 a 28.5 b 28.2 c |
NC |
NC |
NC |
NC |
NC |
NC |
||||
MP3 | 0.0 a 20.7 b 24.7 c |
b |
NC |
NC |
NC |
||||||||||||||
MP3=FULL | NC |
NC |
NC |
0.0 a 20.4 b 24.2 c |
NC |
0.0 a 26.8 b 29.6 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
MP4 | NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||||
MP4=FULL | NC |
NC |
NC |
NC |
NC |
||||||||||||||
B2PLYP | NC |
NC |
NC |
NC |
0.0 a 15.8 b 18.4 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 26.3 b 27.3 c |
NC |
|||||
B2PLYP=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
Configuration interaction | CID | NC |
NC |
NC |
NC |
NC |
|||||||||||||
CISD | NC |
NC |
NC |
NC |
|||||||||||||||
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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
QCISD(T) | NC |
NC |
NC |
NC |
|||||||||||||||
QCISD(T)=FULL | NC |
NC |
|||||||||||||||||
Coupled Cluster | CCD | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
CCSD | NC |
NC |
NC |
NC |
NC |
||||||||||||||
CCSD=FULL | NC |
NC |
NC |
NC |
NC |
||||||||||||||
CCSD(T) | NC |
NC |
NC |
NC |
NC |
||||||||||||||
CCSD(T)=FULL | NC |
NC |
|||||||||||||||||
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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 27.5 b 35.6 c |
0.0 a 16.6 b 26.2 c |
0.0 a 31.7 b 37.8 c |
0.0 a 20.4 b 29.4 c |
0.0 a 32.2 b 38.3 c |
0.0 a 32.5 b 38.5 c |
0.0 a 25.3 b 35.3 c |
||
density functional | B1B95 | 0.0 a 28.2 c |
0.0 a 20.1 c |
|||||||
B3LYP | 0.0 a 24.1 b 27.3 c |
0.0 a 17.5 b 18.9 c |
0.0 a 26.8 b 28.9 c |
0.0 a 20.6 b 22.2 c |
0.0 a 27.2 b 29.3 c |
0.0 a 27.2 b 29.4 c |
0.0 a 26.1 b 29.6 c |
|||
PBEPBE | 0.0 a 28.0 b 27.9 c |
|||||||||
wB97X-D | NC |
NC |
NC |
NC |
NC |
NC |
||||
Moller Plesset perturbation | MP2 | 0.0 a 31.7 b 30.2 c |
0.0 a 23.4 b 21.8 c |
0.0 a 33.4 b 30.2 c |
0.0 a 26.1 b 23.1 c |
0.0 a 34.5 b 30.9 c |
0.0 a 34.7 b 31.0 c |
0.0 a 30.3 b 27.9 c |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 29.1 c |
0.0 a 27.9 c |
0.0 a 27.9 c |
|
MP2FC// B3LYP/6-31G* | 0.0 a 25.1 c |
||||
MP2FC// MP2FC/6-31G* | 0.0 a 29.4 c |