IV.A.4. (XIV.F.) 
Relative enthalpies of isomers  Comparison of 0K enthalpies (kJ mol^{1})
Isomers of C_{3}H_{5}
2015 06 30 15:39index  Species  CAS number  Name  Relative experimental enthalpy (kJ mol^{1})  sketch 

a  C_{3}H_{5}  1981802  Allyl radical  
b  CH_{3}CHCH  6067681  1propenyl radical 
composite  G1  0.0 a 101.2 b 

G2MP2  0.0 a 100.5 b 

G2  0.0 a 100.8 b 

G3  0.0 a 101.4 b 

G3B3  0.0 a 96.2 b 

G4  0.0 a 95.0 b 

CBSQ  0.0 a 104.9 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  augccpVQZ  

hartree fock  HF  0.0 a 92.9 b 
0.0 a 100.5 b 
0.0 a 100.5 b 
0.0 a 107.1 b 
0.0 a 103.3 b 
0.0 a 103.8 b 
0.0 a 105.3 b 
0.0 a 102.3 b 
0.0 a 103.6 b 
0.0 a 103.2 b 
0.0 a 104.4 b 
0.0 a 103.3 b 
0.0 a 104.5 b 
0.0 a 104.5 b 
0.0 a 103.6 b 
0.0 a 104.4 b 
0.0 a 104.5 b 
ROHF  0.0 a 100.5 b 
0.0 a 100.5 b 
0.0 a 107.1 b 
0.0 a 103.3 b 
0.0 a 103.8 b 
0.0 a 104.5 b 
0.0 a 102.3 b 
0.0 a 103.6 b 
0.0 a 104.4 b 
0.0 a 103.3 b 
0.0 a 104.5 b 
0.0 a 104.5 b 
0.0 a 103.6 b 
0.0 a 104.4 b 
0.0 a 104.5 b 

density functional  LSDA  0.0 a 110.8 b 
0.0 a 102.0 b 
0.0 a 102.0 b 
0.0 a 108.4 b 
0.0 a 104.7 b 
0.0 a 104.7 b 
0.0 a 103.4 b 
0.0 a 101.3 b 
0.0 a 102.4 b 
0.0 a 103.7 b 
0.0 a 102.6 b 
0.0 a 103.9 b 
0.0 a 103.0 b 
0.0 a 103.5 b 
0.0 a 102.7 b 

SVWN  0.0 a 102.0 b 
0.0 a 104.8 b 
0.0 a 104.7 b 
0.0 a 103.4 b 
0.0 a 101.3 b 
0.0 a 102.4 b 
0.0 a 103.7 b 
0.0 a 103.9 b 
0.0 a 103.0 b 
0.0 a 103.5 b 
0.0 a 102.7 b 

BLYP  0.0 a 103.7 b 
0.0 a 100.0 b 
0.0 a 100.0 b 
0.0 a 107.1 b 
0.0 a 103.7 b 
0.0 a 103.7 b 
0.0 a 103.0 b 
0.0 a 100.7 b 
0.0 a 101.7 b 
0.0 a 103.0 b 
0.0 a 102.4 b 
0.0 a 103.1 b 
0.0 a 102.6 b 

B1B95  0.0 a 100.9 b 
0.0 a 99.1 b 
0.0 a 99.1 b 
0.0 a 106.0 b 
0.0 a 101.4 b 
0.0 a 101.4 b 
0.0 a 101.6 b 
0.0 a 99.2 b 
0.0 a 100.4 b 
0.0 a 100.7 b 
0.0 a 100.9 b 
0.0 a 101.1 b 
0.0 a 100.9 b 
0.0 a 101.3 b 
0.0 a 100.9 b 

B3LYP  0.0 a 102.7 b 
0.0 a 101.0 b 
0.0 a 101.0 b 
0.0 a 108.1 b 
0.0 a 104.2 b 
0.0 a 104.3 b 
0.0 a 104.2 b 
0.0 a 101.8 b 
0.0 a 102.9 b 
0.0 a 103.6 b 
0.0 a 103.7 b 
0.0 a 103.8 b 
0.0 a 103.8 b 
0.0 a 103.7 b 
0.0 a 104.2 b 
0.0 a 103.7 b 
0.0 a 103.8 b 

B3LYPultrafine  0.0 a 104.2 b 
0.0 a 103.8 b 
0.0 a 103.8 b 
0.0 a 104.2 b 
0.0 a 103.7 b 

B3PW91  0.0 a 102.0 b 
0.0 a 99.1 b 
0.0 a 99.1 b 
0.0 a 106.1 b 
0.0 a 102.1 b 
0.0 a 102.2 b 
0.0 a 102.1 b 
0.0 a 100.0 b 
0.0 a 101.0 b 
0.0 a 101.5 b 
0.0 a 101.5 b 
0.0 a 101.7 b 
0.0 a 101.5 b 

mPW1PW91  0.0 a 102.1 b 
0.0 a 99.3 b 
0.0 a 99.3 b 
0.0 a 106.4 b 
0.0 a 102.4 b 
0.0 a 102.4 b 
0.0 a 102.5 b 
0.0 a 100.2 b 
0.0 a 101.3 b 
0.0 a 101.7 b 
0.0 a 101.8 b 
0.0 a 101.9 b 
0.0 a 101.8 b 
0.0 a 101.9 b 
0.0 a 101.6 b 

M062X  0.0 a 88.5 b 
0.0 a 88.5 b 
0.0 a 92.7 b 
0.0 a 96.9 b 
0.0 a 92.7 b 
0.0 a 93.0 b 
0.0 a 94.1 b 
0.0 a 91.1 b 
0.0 a 92.6 b 
0.0 a 92.2 b 
0.0 a 93.0 b 
0.0 a 93.2 b 
0.0 a 93.9 b 
0.0 a 94.6 b 
0.0 a 93.7 b 

PBEPBE  0.0 a 103.8 b 
0.0 a 98.1 b 
0.0 a 98.1 b 
0.0 a 105.1 b 
0.0 a 101.5 b 
0.0 a 101.5 b 
0.0 a 100.7 b 
0.0 a 98.8 b 
0.0 a 99.7 b 
0.0 a 100.8 b 
0.0 a 100.2 b 
0.0 a 100.8 b 
0.0 a 100.3 b 
0.0 a 100.6 b 
0.0 a 100.1 b 

PBEPBEultrafine  0.0 a 101.5 b 
0.0 a 100.8 b 
0.0 a 100.2 b 
0.0 a 100.6 b 
0.0 a 100.1 b 

PBE1PBE  0.0 a 102.2 b 
0.0 a 99.1 b 
0.0 a 99.1 b 
0.0 a 106.2 b 
0.0 a 102.2 b 
0.0 a 122.6 b 
0.0 a 102.2 b 
0.0 a 100.0 b 
0.0 a 101.0 b 
0.0 a 101.6 b 
0.0 a 101.6 b 
0.0 a 101.7 b 
0.0 a 101.6 b 
0.0 a 101.8 b 
0.0 a 101.5 b 

HSEh1PBE  0.0 a 102.3 b 
0.0 a 99.5 b 
0.0 a 99.5 b 
0.0 a 106.4 b 
0.0 a 102.5 b 
0.0 a 100.3 b 
0.0 a 101.4 b 
0.0 a 101.9 b 
0.0 a 102.0 b 
0.0 a 101.9 b 
0.0 a 102.0 b 
0.0 a 102.1 b 
0.0 a 101.9 b 

wB97XD  0.0 a 99.5 b 
0.0 a 101.8 b 
0.0 a 101.0 b 
0.0 a 101.7 b 
0.0 a 101.5 b 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  augccpVQZ  
Moller Plesset perturbation  MP2  0.0 a 91.1 b 
0.0 a 93.9 b 
0.0 a 93.9 b 
0.0 a 101.7 b 
0.0 a 98.4 b 
0.0 a 98.8 b 
0.0 a 100.0 b 
0.0 a 95.6 b 
0.0 a 95.5 b 
0.0 a 97.3 b 
0.0 a 97.5 b 
0.0 a 97.8 b 
0.0 a 97.9 b 
0.0 a 98.1 b 
0.0 a 98.0 b 
0.0 a 97.3 b 
0.0 a 98.0 b 
MP2=FULL  0.0 a 91.2 b 
0.0 a 94.1 b 
0.0 a 94.1 b 
0.0 a 101.8 b 
0.0 a 98.5 b 
0.0 a 98.9 b 
0.0 a 100.1 b 
0.0 a 95.9 b 
0.0 a 95.7 b 
0.0 a 95.8 b 
0.0 a 97.8 b 
0.0 a 98.0 b 
0.0 a 98.9 b 
0.0 a 98.1 b 
0.0 a 97.9 b 
0.0 a 97.0 b 
0.0 a 98.1 b 

MP3  0.0 a 99.8 b 

MP4  0.0 a 93.1 b 
0.0 a 99.1 b 
0.0 a 96.5 b 
0.0 a 98.3 b 
0.0 a 98.3 b 
0.0 a 100.8 b 
0.0 a 99.5 b 

MP4=FULL  0.0 a 93.2 b 
0.0 a 99.7 b 
0.0 a 96.7 b 
0.0 a 98.4 b 
0.0 a 100.9 b 

Configuration interaction  CID  0.0 a 96.3 b 
0.0 a 96.3 b 
0.0 a 103.9 b 
0.0 a 102.2 b 
0.0 a 100.2 b 

CISD  0.0 a 96.0 b 
0.0 a 96.0 b 
0.0 a 103.4 b 
0.0 a 102.2 b 
0.0 a 100.2 b 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  augccpVQZ  
Quadratic configuration interaction  QCISD  0.0 a 89.2 b 
0.0 a 89.2 b 
0.0 a 95.8 b 
0.0 a 96.5 b 
0.0 a 97.6 b 
0.0 a 98.9 b 
0.0 a 94.5 b 
0.0 a 95.1 b 
0.0 a 97.5 b 
0.0 a 97.3 b 
0.0 a 96.5 b 
0.0 a 98.7 b 
0.0 a 96.8 b 
0.0 a 98.2 b 

QCISD(T)  0.0 a 96.0 b 
0.0 a 95.5 b 
0.0 a 95.4 b 
0.0 a 97.7 b 
0.0 a 95.0 b 
0.0 a 96.7 b 

Coupled Cluster  CCD  0.0 a 94.0 b 
0.0 a 94.0 b 
0.0 a 101.9 b 
0.0 a 99.9 b 
0.0 a 100.8 b 
0.0 a 101.9 b 
0.0 a 97.7 b 
0.0 a 97.9 b 
0.0 a 99.9 b 
0.0 a 99.8 b 
0.0 a 99.7 b 
0.0 a 100.6 b 
0.0 a 99.8 b 
0.0 a 100.1 b 

CCSD  0.0 a 95.8 b 
0.0 a 96.8 b 
0.0 a 95.8 b 
0.0 a 98.1 b 
0.0 a 96.1 b 

CCSD=FULL  0.0 a 96.0 b 
0.0 a 96.9 b 
0.0 a 96.0 b 
0.0 a 99.7 b 
0.0 a 96.1 b 
0.0 a 97.7 b 

CCSD(T)  0.0 a 95.0 b 
0.0 a 95.6 b 
0.0 a 95.3 b 
0.0 a 97.9 b 
0.0 a 95.0 b 

CCSD(T)=FULL  0.0 a 96.2 b 
0.0 a 95.7 b 
0.0 a 95.5 b 
0.0 a 98.0 b 
0.0 a 95.0 b 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  augccpVQZ 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 106.1 b 
0.0 a 102.4 b 
0.0 a 102.7 b 
0.0 a 99.8 b 
0.0 a 106.2 b 
0.0 a 106.0 b 
density functional  B3LYP  0.0 a 108.7 b 
0.0 a 104.6 b 
0.0 a 104.8 b 
0.0 a 100.5 b 
0.0 a 107.7 b 
0.0 a 107.8 b 
Moller Plesset perturbation  MP2  0.0 a 103.8 b 
0.0 a 100.9 b 
0.0 a 100.2 b 
0.0 a 95.3 b 
0.0 a 101.8 b 
0.0 a 101.6 b 
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (321G, 321G*, 631G, ...) 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 III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.