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 | NH(CH3)CONH(CH3) | 96311 | Urea, N,N'-dimethyl- | ||
b | N(CH3)2CONH2 | 598947 | Urea, N,N-dimethyl- | ||
c | NH2CONHC2H5 | 625525 | Urea, ethyl- |
composite | G1 | 0.0 a -0.3 b -22.4 c |
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G2MP2 | 0.0 a 0.5 b -23.2 c |
|
G3B3 | 0.0 a 1.4 b -24.1 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 6.0 b -2.5 c |
0.0 a 8.1 b -11.4 c |
0.0 a 8.1 b -11.4 c |
0.0 a 8.2 b -26.5 c |
0.0 a 11.1 b -14.9 c |
0.0 a 10.6 b -21.1 c |
0.0 a -24.5 c |
0.0 a 9.5 b -18.6 c |
0.0 a 10.5 b -22.0 c |
0.0 a 10.3 b -19.4 c |
NC NC |
0.0 a 10.3 b -24.1 c |
0.0 a 10.7 b -19.8 c |
0.0 a 10.2 b -23.6 c |
0.0 a 10.4 b -26.1 c |
0.0 a 10.9 b -24.0 c |
NC NC |
0.0 a 10.7 b -24.1 c |
density functional | LSDA | NC NC |
0.0 a 2.4 b -3.5 c |
NC NC |
NC NC |
0.0 a -3.1 b -12.0 c |
0.0 a -2.5 b -16.7 c |
0.0 a -3.2 b -24.6 c |
0.0 a -3.8 b -18.8 c |
0.0 a -2.3 b -20.9 c |
0.0 a -3.0 b -14.9 c |
0.0 a -2.7 b -16.7 c |
0.0 a -3.1 b -23.8 c |
0.0 a -4.2 b -26.7 c |
NC NC |
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BLYP | 0.0 a 3.9 b 4.1 c |
0.0 a 8.4 b -1.2 c |
0.0 a 5.3 b -17.9 c |
0.0 a 3.6 b -10.9 c |
0.0 a 3.9 b -15.9 c |
0.0 a 4.4 b -23.6 c |
0.0 a 4.1 b -19.7 c |
0.0 a 2.7 b -15.0 c |
0.0 a 3.3 b -17.6 c |
0.0 a 3.8 b -22.3 c |
0.0 a 2.8 b -26.8 c |
NC NC |
|||||||
B1B95 | 0.0 a 0.7 b -1.4 c |
0.0 a -5.7 b -19.0 c |
0.0 a -5.7 b -19.0 c |
0.0 a -9.6 b -35.6 c |
0.0 a 2.0 b -14.8 c |
0.0 a -46.5 b -68.6 c |
0.0 a -10.0 b -37.5 c |
0.0 a -11.5 b -31.8 c |
0.0 a -9.3 b -33.8 c |
0.0 a -8.6 b -28.5 c |
0.0 a -7.9 b -29.6 c |
0.0 a 1.4 b -25.1 c |
0.0 a 0.5 b -29.3 c |
NC NC |
|||||
B3LYP | 0.0 a 4.0 b 2.3 c |
0.0 a 7.7 b -5.4 c |
0.0 a 7.7 b -5.5 c |
0.0 a 5.3 b -20.6 c |
0.0 a 4.4 b -12.6 c |
0.0 a 4.6 b -17.9 c |
0.0 a 4.2 b -24.6 c |
0.0 a 3.4 b -18.5 c |
0.0 a 4.2 b -21.4 c |
0.0 a 3.7 b -16.8 c |
NC NC |
0.0 a 4.9 b -24.7 c |
0.0 a 4.0 b -19.0 c |
0.0 a 4.1 b -23.7 c |
0.0 a 3.3 b -27.6 c |
0.0 a 4.3 b -25.3 c |
NC NC |
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B3LYPultrafine | 0.0 a 4.4 b -12.7 c |
0.0 a 4.5 b -25.2 c |
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B3PW91 | 0.0 a 4.5 b -0.3 c |
0.0 a 6.4 b -10.1 c |
0.0 a 6.4 b -10.1 c |
0.0 a 4.9 b -22.7 c |
0.0 a 4.0 b -15.2 c |
0.0 a 4.2 b -20.4 c |
0.0 a 3.4 b -26.3 c |
0.0 a 2.7 b -20.5 c |
0.0 a 3.7 b -23.3 c |
0.0 a 3.4 b -19.2 c |
0.0 a 3.6 b -20.3 c |
0.0 a 3.2 b -25.5 c |
0.0 a 2.6 b -28.5 c |
NC NC |
|||||
mPW1PW91 | 0.0 a 4.0 b -0.7 c |
0.0 a 11.6 b -4.5 c |
0.0 a 5.8 b -10.4 c |
0.0 a 4.4 b -23.2 c |
0.0 a 9.0 b -10.1 c |
0.0 a 9.2 b -15.3 c |
0.0 a 8.2 b -21.5 c |
0.0 a 7.5 b -15.4 c |
0.0 a 3.1 b -23.7 c |
0.0 a 3.0 b -19.6 c |
0.0 a 8.8 b -14.9 c |
0.0 a 2.6 b -26.1 c |
0.0 a 2.1 b -29.0 c |
NC NC |
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M06-2X | 0.0 a 1.1 b -10.0 c |
0.0 a 0.7 b -13.6 c |
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PBEPBE | 0.0 a 2.3 b -1.1 c |
0.0 a 5.5 b -6.0 c |
0.0 a 5.5 b -6.0 c |
0.0 a 3.4 b -20.8 c |
0.0 a 1.4 b -14.1 c |
0.0 a 1.5 b -19.3 c |
0.0 a 0.9 b -26.7 c |
0.0 a 0.6 b -19.8 c |
0.0 a 1.3 b -22.7 c |
0.0 a 0.8 b -18.2 c |
0.0 a 1.0 b -19.8 c |
0.0 a 0.8 b -25.4 c |
0.0 a 0.0 b -29.2 c |
NC NC |
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PBEPBEultrafine | 0.0 a 1.4 b -14.2 c |
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PBE1PBE | 0.0 a 2.8 b -16.1 c |
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HSEh1PBE | 0.0 a 5.2 b -10.0 c |
0.0 a 2.6 b -15.8 c |
0.0 a 2.0 b -27.2 c |
0.0 a 1.7 b -26.5 c |
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TPSSh | 0.0 a 3.5 b -8.7 c |
0.0 a 2.9 b -19.6 c |
0.0 a 2.7 b -12.3 c |
0.0 a 2.6 b -18.8 c |
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wB97X-D | 0.0 a 2.6 b -15.6 c |
0.0 a 1.3 b -17.7 c |
0.0 a 1.3 b -28.6 c |
0.0 a 0.6 b -25.9 c |
0.0 a 1.4 b -28.3 c |
0.0 a 1.3 b -28.6 c |
0.0 a 0.3 b -27.5 c |
0.0 a 0.7 b -28.9 c |
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B97D3 | 0.0 a 2.5 b -10.1 c |
0.0 a 0.1 b -15.0 c |
0.0 a -0.5 b -26.5 c |
0.0 a -0.5 b -23.4 c |
0.0 a -0.6 b -26.1 c |
0.0 a -0.2 b -26.7 c |
0.0 a -0.7 b -25.5 c |
0.0 a -0.6 b -27.2 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 0.5 b -2.2 c |
0.0 a 1.9 b -12.8 c |
0.0 a 1.9 b -12.8 c |
0.0 a 0.5 b -28.2 c |
0.0 a 0.8 b -18.8 c |
0.0 a 0.8 b -22.6 c |
0.0 a -0.2 b -24.7 c |
0.0 a -0.1 b -27.5 c |
0.0 a -2.1 b -22.7 c |
0.0 a -1.0 b -27.2 c |
0.0 a -0.6 b -25.2 c |
|||||||
MP2=FULL | 0.0 a 1.3 b -18.6 c |
0.0 a -0.7 b -24.9 c |
0.0 a -0.2 b -27.7 c |
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MP3 | 0.0 a 4.3 b -19.6 c |
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MP3=FULL | 0.0 a 4.1 b -19.4 c |
0.0 a 3.2 b -25.9 c |
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B2PLYP | 0.0 a 3.1 b -14.7 c |
0.0 a 1.6 b -25.3 c |
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B2PLYP=FULLultrafine | NC NC |
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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 9.5 b -25.2 c |
0.0 a 9.9 b -15.9 c |
0.0 a 7.5 b -29.6 c |
0.0 a 9.2 b -19.6 c |
0.0 a 7.7 b -29.8 c |
0.0 a 7.6 b -30.1 c |
0.0 a 10.2 b -24.5 c |
||
density functional | B1B95 | NC NC |
NC NC |
|||||||
B3LYP | 0.0 a 3.6 b -22.9 c |
0.0 a 3.8 b -16.6 c |
0.0 a 2.6 b -25.6 c |
0.0 a 2.1 b -19.5 c |
0.0 a 2.4 b -26.1 c |
0.0 a 2.4 b -26.1 c |
0.0 a 4.2 b -25.2 c |
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PBEPBE | 0.0 a 0.9 b -26.8 c |
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Moller Plesset perturbation | MP2 | 0.0 a -1.3 b -31.2 c |
0.0 a -1.3 b -22.6 c |
0.0 a -2.5 b -32.6 c |
0.0 a -2.7 b -25.3 c |
0.0 a -2.9 b -33.5 c |
0.0 a -3.0 b -33.7 c |
0.0 a -2.1 b -29.4 c |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC NC |
NC NC |
NC NC |
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MP2FC// B3LYP/6-31G* | NC NC |
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MP2FC// MP2FC/6-31G* | NC NC |
NC NC |
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Coupled Cluster | CCSD// MP2FC/6-31G* | NC NC |
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CCSD(T)// MP2FC/6-31G* | NC NC |