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 | H3PO | 13840409 | Phosphine oxide | ||
b | H2POH | 25756870 | Phosphinous acid |
composite | G1 | 0.0 a -6.6 b |
---|---|---|
G2MP2 | 0.0 a 1.9 b |
|
G2 | 0.0 a -1.2 b |
|
G3 | 0.0 a -1.4 b |
|
G3B3 | 0.0 a -0.0 b |
|
G4 | 0.0 a 0.9 b |
|
CBS-Q | 0.0 a 4.5 b |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -294.0 b |
0.0 a -185.8 b |
0.0 a -30.5 b |
0.0 a -185.4 b |
0.0 a -19.8 b |
0.0 a -31.3 b |
0.0 a -32.3 b |
0.0 a -20.2 b |
0.0 a -29.5 b |
0.0 a -8.1 b |
0.0 a -38.7 b |
0.0 a -52.2 b |
0.0 a -14.5 b |
0.0 a -3.9 b |
0.0 a -46.2 b |
0.0 a -12.6 b |
0.0 a -3.5 b |
0.0 a 0.3 b |
0.0 a -12.7 b |
|
density functional | LSDA | 0.0 a -199.7 b |
0.0 a 1.6 b |
0.0 a -114.8 b |
0.0 a -11.9 b |
0.0 a -23.0 b |
0.0 a -26.0 b |
0.0 a -5.2 b |
0.0 a -20.0 b |
0.0 a -12.0 b |
0.0 a -31.1 b |
0.0 a -43.5 b |
0.0 a -17.8 b |
0.0 a -44.6 b |
0.0 a -18.1 b |
0.0 a -2.6 b |
|||||
BLYP | 0.0 a -198.7 b |
0.0 a -99.4 b |
0.0 a 3.7 b |
0.0 a -115.0 b |
0.0 a -8.1 b |
0.0 a -18.7 b |
0.0 a -22.5 b |
0.0 a -4.4 b |
0.0 a -16.5 b |
0.0 a -8.4 b |
0.0 a -27.6 b |
0.0 a -39.4 b |
0.0 a -12.7 b |
0.0 a 2.1 b |
|||||||
B1B95 | 0.0 a -232.7 b |
0.0 a -4.3 b |
0.0 a -135.0 b |
0.0 a -11.4 b |
0.0 a -11.4 b |
0.0 a -24.9 b |
0.0 a -7.7 b |
0.0 a -20.5 b |
0.0 a -10.8 b |
0.0 a -30.4 b |
0.0 a -42.9 b |
0.0 a -14.9 b |
0.0 a -42.6 b |
0.0 a -14.8 b |
0.0 a -1.2 b |
||||||
B3LYP | 0.0 a -229.1 b |
0.0 a -120.2 b |
0.0 a -4.0 b |
0.0 a -133.0 b |
0.0 a -12.6 b |
0.0 a -23.4 b |
0.0 a -25.9 b |
0.0 a -9.2 b |
0.0 a -20.9 b |
0.0 a -10.1 b |
0.0 a -31.6 b |
0.0 a -44.4 b |
0.0 a -14.7 b |
0.0 a -5.5 b |
0.0 a -44.3 b |
0.0 a -14.7 b |
0.0 a -5.9 b |
0.0 a 0.1 b |
|||
B3LYPultrafine | 0.0 a -12.5 b |
0.0 a -31.6 b |
0.0 a -44.4 b |
0.0 a -14.7 b |
0.0 a -44.3 b |
0.0 a -14.7 b |
0.0 a 0.1 b |
||||||||||||||
B3PW91 | 0.0 a -225.7 b |
0.0 a -119.4 b |
0.0 a -2.6 b |
0.0 a -131.3 b |
0.0 a -10.9 b |
0.0 a -22.4 b |
0.0 a -24.6 b |
0.0 a -5.5 b |
0.0 a -19.0 b |
0.0 a -8.4 b |
0.0 a -29.5 b |
0.0 a -41.3 b |
0.0 a -13.4 b |
0.0 a 1.5 b |
|||||||
mPW1PW91 | 0.0 a -232.7 b |
0.0 a -124.6 b |
0.0 a -4.6 b |
0.0 a -135.5 b |
0.0 a -12.1 b |
0.0 a -23.8 b |
0.0 a -25.8 b |
0.0 a -6.9 b |
0.0 a -20.3 b |
0.0 a -9.2 b |
0.0 a -30.6 b |
0.0 a -42.2 b |
0.0 a -14.1 b |
0.0 a -41.0 b |
0.0 a -13.9 b |
0.0 a 0.9 b |
|||||
M06-2X | 0.0 a -141.6 b |
0.0 a -18.3 b |
0.0 a -152.0 b |
0.0 a -24.9 b |
0.0 a -35.3 b |
0.0 a -36.5 b |
0.0 a -20.3 b |
0.0 a -31.8 b |
0.0 a -19.5 b |
0.0 a -40.3 b |
0.0 a -54.4 b |
0.0 a -23.6 b |
0.0 a -52.3 b |
0.0 a -23.1 b |
0.0 a -9.8 b |
||||||
PBEPBE | 0.0 a -195.2 b |
0.0 a -97.6 b |
0.0 a 5.9 b |
0.0 a -112.4 b |
0.0 a -6.4 b |
0.0 a -17.8 b |
0.0 a -21.1 b |
0.0 a -1.4 b |
0.0 a -15.2 b |
0.0 a -7.8 b |
0.0 a -25.5 b |
0.0 a -36.4 b |
0.0 a -12.1 b |
0.0 a -37.9 b |
0.0 a -12.6 b |
0.0 a 2.3 b |
|||||
PBEPBEultrafine | 0.0 a -6.3 b |
0.0 a -25.5 b |
0.0 a -36.4 b |
0.0 a -12.0 b |
0.0 a -37.8 b |
0.0 a -12.6 b |
0.0 a 2.3 b |
||||||||||||||
PBE1PBE | 0.0 a -233.0 b |
0.0 a -4.6 b |
0.0 a -135.1 b |
0.0 a -12.4 b |
0.0 a -12.4 b |
0.0 a -26.2 b |
0.0 a -7.3 b |
0.0 a -20.9 b |
0.0 a -10.1 b |
0.0 a -31.1 b |
0.0 a -42.9 b |
0.0 a -14.9 b |
0.0 a -41.6 b |
0.0 a -14.7 b |
0.0 a -0.2 b |
||||||
HSEh1PBE | 0.0 a -232.4 b |
0.0 a -123.4 b |
0.0 a -4.5 b |
0.0 a -134.7 b |
0.0 a -12.5 b |
0.0 a -24.2 b |
0.0 a -7.7 b |
0.0 a -21.0 b |
0.0 a -10.1 b |
0.0 a -31.4 b |
0.0 a -43.5 b |
0.0 a -14.8 b |
0.0 a -42.3 b |
0.0 a -14.7 b |
0.0 a -0.2 b |
||||||
TPSSh | 0.0 a -111.9 b |
0.0 a 7.2 b |
0.0 a -123.0 b |
0.0 a -0.3 b |
0.0 a -10.6 b |
0.0 a -13.3 b |
0.0 a 4.7 b |
0.0 a 3.2 b |
0.0 a -18.1 b |
0.0 a -28.5 b |
0.0 a -1.6 b |
0.0 a -28.0 b |
0.0 a -1.8 b |
0.0 a 13.0 b |
|||||||
wB97X-D | 0.0 a -6.7 b |
0.0 a -12.3 b |
0.0 a -25.5 b |
0.0 a -20.6 b |
0.0 a -30.6 b |
0.0 a -25.5 b |
0.0 a -13.6 b |
0.0 a -12.9 b |
|||||||||||||
B97D3 | 0.0 a -99.2 b |
0.0 a -3.5 b |
0.0 a -18.0 b |
0.0 a -12.1 b |
0.0 a 6.1 b |
0.0 a -23.0 b |
0.0 a -7.6 b |
0.0 a -8.0 b |
|||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -280.8 b |
0.0 a -131.1 b |
0.0 a 7.3 b |
0.0 a -141.6 b |
0.0 a -3.1 b |
0.0 a -10.5 b |
0.0 a -12.4 b |
0.0 a 1.0 b |
0.0 a -8.9 b |
0.0 a 3.6 b |
0.0 a -21.1 b |
0.0 a -34.4 b |
0.0 a -3.3 b |
0.0 a 8.0 b |
0.0 a -31.4 b |
0.0 a -2.2 b |
0.0 a 8.2 b |
0.0 a 11.0 b |
||
MP2=FULL | 0.0 a -279.8 b |
0.0 a -131.1 b |
0.0 a 6.8 b |
0.0 a -141.6 b |
0.0 a -3.0 b |
0.0 a -9.9 b |
0.0 a -11.4 b |
0.0 a -0.2 b |
0.0 a -9.9 b |
0.0 a 4.0 b |
0.0 a -21.1 b |
0.0 a -32.6 b |
0.0 a -1.3 b |
0.0 a 8.2 b |
0.0 a -28.8 b |
0.0 a -2.2 b |
0.0 a 9.6 b |
0.0 a 10.7 b |
|||
MP3 | 0.0 a -25.8 b |
0.0 a -33.3 b |
0.0 a -43.1 b |
0.0 a -55.7 b |
0.0 a -23.7 b |
0.0 a -9.6 b |
|||||||||||||||
MP3=FULL | 0.0 a -25.5 b |
0.0 a -32.1 b |
0.0 a -42.7 b |
0.0 a -53.7 b |
0.0 a -21.0 b |
0.0 a -8.3 b |
|||||||||||||||
MP4 | 0.0 a -118.8 b |
0.0 a -10.1 b |
0.0 a -12.0 b |
0.0 a -25.3 b |
0.0 a -37.9 b |
0.0 a -9.2 b |
0.0 a -37.3 b |
0.0 a -8.0 b |
0.0 a 4.4 b |
||||||||||||
MP4=FULL | 0.0 a -118.8 b |
0.0 a -9.5 b |
0.0 a -12.3 b |
0.0 a -35.9 b |
0.0 a -6.6 b |
0.0 a -33.3 b |
0.0 a -7.4 b |
0.0 a 5.9 b |
|||||||||||||
Configuration interaction | CID | 0.0 a -155.7 b |
0.0 a -20.3 b |
0.0 a -159.6 b |
0.0 a -21.7 b |
0.0 a -20.3 b |
0.0 a -1.8 b |
||||||||||||||
CISD | 0.0 a -148.2 b |
0.0 a -15.3 b |
0.0 a -152.7 b |
0.0 a -19.5 b |
0.0 a -17.5 b |
0.0 a -0.1 b |
|||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -136.2 b |
0.0 a -9.9 b |
0.0 a -141.1 b |
0.0 a -19.5 b |
0.0 a -24.0 b |
0.0 a -26.6 b |
0.0 a -16.9 b |
0.0 a -21.3 b |
0.0 a -10.3 b |
0.0 a -34.4 b |
0.0 a -45.8 b |
0.0 a -16.1 b |
0.0 a -44.2 b |
0.0 a -15.5 b |
0.0 a -2.4 b |
|||||
QCISD(T) | 0.0 a -16.3 b |
0.0 a -31.7 b |
0.0 a -43.8 b |
0.0 a -14.7 b |
0.0 a -42.7 b |
0.0 a -14.1 b |
0.0 a -1.1 b |
||||||||||||||
Coupled Cluster | CCD | 0.0 a -152.0 b |
0.0 a -20.1 b |
0.0 a -156.4 b |
0.0 a -24.8 b |
0.0 a -29.9 b |
0.0 a -31.5 b |
0.0 a -22.9 b |
0.0 a -27.8 b |
0.0 a -14.8 b |
0.0 a -40.2 b |
0.0 a -53.0 b |
0.0 a -20.8 b |
0.0 a -49.0 b |
0.0 a -19.3 b |
0.0 a -6.9 b |
|||||
CCSD | 0.0 a -22.1 b |
0.0 a -37.1 b |
0.0 a -49.0 b |
0.0 a -18.3 b |
0.0 a -6.5 b |
0.0 a -46.7 b |
0.0 a -17.5 b |
0.0 a -6.3 b |
0.0 a -4.5 b |
||||||||||||
CCSD=FULL | 0.0 a -21.6 b |
0.0 a -36.5 b |
0.0 a -47.0 b |
0.0 a -15.3 b |
0.0 a -5.1 b |
0.0 a -43.9 b |
0.0 a -16.7 b |
0.0 a -2.7 b |
|||||||||||||
CCSD(T) | 0.0 a -17.3 b |
0.0 a -32.8 b |
0.0 a -45.0 b |
0.0 a -15.7 b |
0.0 a -4.3 b |
0.0 a -43.7 b |
0.0 a -15.0 b |
0.0 a -4.1 b |
0.0 a -2.1 b |
||||||||||||
CCSD(T)=FULL | 0.0 a -16.7 b |
0.0 a -32.3 b |
0.0 a -42.9 b |
0.0 a -12.9 b |
0.0 a -2.9 b |
0.0 a -40.8 b |
0.0 a -14.3 b |
0.0 a -1.4 b |
0.0 a -0.4 b |
||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 -186.3 b |
0.0 a -34.1 b |
0.0 a -177.0 b |
0.0 a -32.3 b |
0.0 a -187.1 b |
0.0 a -184.6 b |
0.0 a 0.3 b |
||
density functional | B3LYP | 0.0 a -145.8 b |
0.0 a -33.7 b |
0.0 a -135.2 b |
0.0 a -29.3 b |
0.0 a -140.7 b |
0.0 a -135.3 b |
0.0 a -0.3 b |
||
PBEPBE | 0.0 a 1.7 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a -155.5 b |
0.0 a -27.6 b |
0.0 a -139.6 b |
0.0 a -21.7 b |
0.0 a -144.4 b |
0.0 a -140.2 b |
0.0 a 11.6 b |