IV.A.4. (XIV.F.) 
index  Species  CAS number  Name  Relative experimental enthalpy (kJ mol^{1})  sketch 

a  CCH_{2}  2143693  vinylidene  
b  C_{2}H_{2}  74862  Acetylene  0.0 
semiempirical  AM1  0.0 b 

PM3  0.0 b 

PM6  664.5 a  
MNDOd  0.0 b 

composite  G1  511.6 a 0.0 b 
G2MP2  508.8 a 0.0 b 

G2  506.3 a 0.0 b 

G3  499.1 a 0.0 b 

G3B3  503.4 a 0.0 b 

G3MP2  302.3 a 0.0 b 

G4  501.6 a 0.0 b 

CBSQ  507.4 a 0.0 b 

molecular mechanics  MM3  0.0 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  augccpVQZ  ccpV(T+d)Z  ccpCVDZ  ccpCVTZ  

hartree fock  HF  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
140.2 a 0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
208.6 a 0.0 b 

ROHF  NC  NC  NC  
density functional  LSDA  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

BLYP  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
238.0 a 0.0 b 

B1B95  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
240.1 a 0.0 b 

B3LYP  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
239.2 a 0.0 b 

B3LYPultrafine  0.0 b 

B3PW91  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
243.1 a 0.0 b 

mPW1PW91  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
240.8 a 0.0 b 

PBEPBE  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
245.2 a 0.0 b 

Moller Plesset perturbation  MP2  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
279.9 a 0.0 b 
201.3 a 0.0 b 
211.6 a 0.0 b 

MP2=FULL  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
286.1 a 0.0 b 
201.8 a 0.0 b 
212.8 a 0.0 b 

MP3  0.0 b 

MP4  0.0 b 
0.0 b 

Configuration interaction  CID  0.0 b 
0.0 b 

CISD  0.0 b 

Quadratic configuration interaction  QCISD  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
a  
QCISD(T)  0.0 b 
0.0 b 

Coupled Cluster  CCD  0.0 b 
0.0 b 
0.0 b 
NC  
CCSD  0.0 b 
0.0 b 

CCSD(T)  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
179.0 a 0.0 b 
167.5 a 0.0 b 
179.2 a 0.0 b 

CCSD(T)=FULL  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
185.8 a 0.0 b 
168.4 a 0.0 b 
181.2 a 0.0 b 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
density functional  B1B95  165.0 a 0.0 b 
150.7 a 0.0 b 

B3LYP  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

Moller Plesset perturbation  MP2  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
MP2FC// B3LYP/631G*  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

MP2FC// MP2FC/631G*  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

MP4// HF/631G*  0.0 b 
0.0 b 
0.0 b 

MP4// B3LYP/631G*  0.0 b 
0.0 b 
0.0 b 

MP4// MP2/631G*  0.0 b 
0.0 b 
0.0 b 

Coupled Cluster  CCSD// HF/631G*  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
CCSD(T)// HF/631G*  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

CCSD// B3LYP/631G*  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

CCSD(T)// B3LYP/631G*  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

CCSD(T)//B3LYP/631G(2df,p)  307.1 a 0.0 b 
307.1 a 0.0 b 

CCSD// MP2FC/631G*  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

CCSD(T)// MP2FC/631G*  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
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.