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Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of H3OP

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a H3PO 13840409 Phosphine oxide   sketch of Phosphine oxide
b H2POH 25756870 Phosphinous acid   sketch of Phosphinous acid
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM3 -220.2 a
-270.8 b
composite G1 NC
NC
G2MP2 NC
NC
G2 NC
NC
G3 NC
NC
G3B3 NC
NC
G4 NC
NC
CBS-Q NC
NC

Methods with standard basis sets
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 aug-cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC NC
NC
density functional LSDA NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC  
BLYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
        NC
NC
NC  
B1B95 NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC  
B3LYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC  
B3LYPultrafine         NC
NC
            NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC  
B3PW91 NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
        NC
NC
NC  
mPW1PW91 NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC  
M06-2X NC NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC  
PBEPBE NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC  
PBEPBEultrafine         NC
NC
            NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC  
PBE1PBE NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC  
HSEh1PBE NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC  
TPSSh   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC  
wB97X-D     NC
NC
  NC
NC
  NC
NC
  NC
NC
    NC
NC
NC
NC
NC
NC
    NC
NC
       
B97D3   NC
NC
    NC
NC
  NC
NC
  NC
NC
  NC
NC
NC
NC
  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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC  
MP2=FULL NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC  
MP3         NC
NC
  NC
NC
        NC
NC
NC
NC
NC
NC
        NC
NC
NC  
MP3=FULL         NC
NC
  NC
NC
        NC
NC
NC
NC
NC
NC
        NC
NC
NC  
MP4   NC
NC
    NC
NC
      NC
NC
    NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC  
MP4=FULL   NC
NC
    NC
NC
      NC
NC
      NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC  
Configuration interaction CID   NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
                    NC
NC
NC  
CISD   NC
NC
NC
NC
NC
NC
NC
NC
    NC
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC  
QCISD(T)         NC
NC
            NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC  
Coupled Cluster CCD   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC  
CCSD         NC
NC
            NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC  
CCSD=FULL         NC
NC
            NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC  
CCSD(T)         NC
NC
            NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC  
CCSD(T)=FULL         NC
NC
            NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -61960.4 a
-62061.4 b
-62331.3 a
-62275.3 b
-61990.7 a
-62081.6 b
-62344.4 a
-62286.9 b
NC
NC
NC
NC
    NC
NC
density functional B3LYP -63403.5 a
-63471.6 b
-63680.4 a
-63631.5 b
-63431.4 a
-63488.5 b
-63699.5 a
-63646.5 b
NC
NC
NC
NC
    NC
NC
PBEPBE                 NC
NC
Moller Plesset perturbation MP2 -62436.4 a
-62512.6 b
-63077.1 a
-63020.4 b
-62524.1 a
-62584.1 b
-63137.6 a
-63075.4 b
NC
NC
NC
NC
    NC
NC
NC = not calculated
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.