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

a  C_{6}H_{4}  462806  Benzyne  0.0  
b  C_{6}H_{4}  16668681  (E)Hexa1,5diyne3ene  98.1  
c  C_{6}H_{4}  16668670  (Z)Hexa1,5diyne3ene  101.8 
semiempirical  AM1  0.0 a 283.0 b 280.2 c 

PM3  0.0 a 66.3 b 62.5 c 

PM6  0.0 a 115.1 b 110.6 c 

MNDOd  484.0 b 484.9 c 

composite  G1  0.0 a 459.3 b 463.5 c 
G2MP2  0.0 a 463.9 b 467.3 c 

G2  0.0 a 464.1 b 468.1 c 

G3  0.0 a 459.5 b 463.4 c 

G3B3  0.0 a 49.2 b 50.9 c 

G3MP2  0.0 a 464.0 b 467.3 c 

G4  0.0 a 55.3 b 56.4 c 

CBSQ  0.0 a  
molecular mechanics  MM3  861.8 b 787.8 c 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

hartree fock  HF  b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
NC NC 
b c 
c 
b c 
b c 
NC 

density functional  LSDA  b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
NC NC 

BLYP  b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
NC NC 
NC NC 

B1B95  b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
NC NC 

B3LYP  b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
NC NC 
b c 
b c 
b c 
NC NC 

B3LYPultrafine  b c 

B3PW91  b c 
b c 
b c 
b c 
b c 
c 
b c 
b c 
b c 
b c 
b c 
b c 
NC NC 
NC NC 

mPW1PW91  b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
NC NC 
NC NC 

PBEPBE  b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
b c 
NC NC 
b c 
b c 
NC NC 
NC NC 

PBEPBEultrafine  NC NC 

Moller Plesset perturbation  MP2  b c 
b c 
b c 
b 
b c 
b c 
b c 
b c 
b c 

MP2=FULL  b c 
b c 
b c 

MP3  b c 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  b c 
b c 
b c 
b c 
b c 
b c 
density functional  B1B95  94330.1 b 94324.6 c 
94448.8 b 94443.1 c 

B3LYP  b c 
b c 
b c 
b c 
b c 
b c 

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

Moller Plesset perturbation  MP2FC// HF/631G*  NC NC 
NC NC 
NC NC 

MP2FC// B3LYP/631G*  NC NC 

MP2FC// MP2FC/631G*  NC 
NC NC 
NC NC 
NC NC 
NC NC 

MP4// MP2/631G*  NC 

Coupled Cluster  CCSD// MP2FC/631G*  NC 
NC NC 
NC NC 

CCSD(T)// MP2FC/631G*  NC 
NC NC 
NC NC 
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.