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

a  H_{2}OH_{2}CO  55  water formaldehyde dimer  
b  CH_{2}(OH)_{2}  463570  methanediol  
c  CH_{3}OOH  3031730  Methyl peroxide  0.0 
semiempirical  AM1  203.9 b 0.0 c 

PM3  229.0 a 263.0 b 0.0 c 

PM6  247.5 a 313.1 b 0.0 c 

composite  G1  416.4 a 570.8 b 0.0 c 
G2MP2  421.1 a 574.8 b 0.0 c 

G2  420.4 a 575.0 b 0.0 c 

G3  574.4 b 0.0 c 

G3B3  NC NC 0.0 c 

G3MP2  421.9 a 0.0 c 

G4  244.1 a 258.5 b 0.0 c 

CBSQ  NC 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  6311+G(3df,2pd)  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

hartree fock  HF  60.6 a 0.0 c 
160.7 a 0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
NC  0.0 c 
0.0 c 
0.0 c 
0.0 c 
266.5 a 0.0 c 
0.0 c 

density functional  LSDA  0.0 c 
121.9 a 0.0 c 
121.9 a 0.0 c 
155.8 a 0.0 c 
161.0 a 0.0 c 
172.4 a 0.0 c 
188.7 a 0.0 c 
177.5 a 0.0 c 
193.3 a 0.0 c 
174.3 a 0.0 c 
177.4 a 0.0 c 
189.2 a 0.0 c 
0.0 c 
189.2 a 0.0 c 

BLYP  0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 

B1B95  41.7 a 0.0 c 
134.2 a 0.0 c 
134.2 a 0.0 c 
180.0 a 0.0 c 
196.6 a 0.0 c 
207.7 a 0.0 c 
0.0 c 
209.1 a 0.0 c 
224.6 a 0.0 c 
210.7 a 0.0 c 
211.9 a 0.0 c 
223.2 a 0.0 c 
228.4 a 0.0 c 
223.2 a 0.0 c 

B3LYP  0.0 c 
135.0 a 0.0 c 
0.0 c 
0.0 c 
195.7 a 0.0 c 
0.0 c 
224.8 a 0.0 c 
0.0 c 
0.0 c 
NC  0.0 c 
0.0 c 
231.4 a 0.0 c 
0.0 c 

B3LYPultrafine  NC  NC  NC  NC  a  
B3PW91  0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 

mPW1PW91  0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 

PBEPBE  0.0 c 
NC  0.0 c 
NC  NC  0.0 c 
0.0 c 
NC  211.4 a 0.0 c 

PBEPBEultrafine  NC  a  NC  NC  NC  
Moller Plesset perturbation  MP2  0.0 c 
172.7 a 0.0 c 
0.0 c 
0.0 c 
a  0.0 c 
a  0.0 c 
0.0 c 
NC  0.0 c 
0.0 c 
0.0 c 
NC  0.0 c 

MP2=FULL  0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 

MP4  0.0 c 
0.0 c 

Configuration interaction  CID  0.0 c 

CISD  0.0 c 

Quadratic configuration interaction  QCISD  0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
239.7 a 0.0 c 

Coupled Cluster  CCD  0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
0.0 c 
236.6 a 0.0 c 

CCSD(T)  NC  a  NC 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 c 
0.0 c 
0.0 c 
244.7 a 0.0 c 
216.4 a 0.0 c 
0.0 c 
density functional  B1B95  0.0 c 
197.0 a 0.0 c 

B3LYP  0.0 c 
0.0 c 
0.0 c 
201.4 a 0.0 c 
0.0 c 
0.0 c 

B3LYPultrafine  NC  
Moller Plesset perturbation  MP2  0.0 c 
0.0 c 
0.0 c 
233.9 a 0.0 c 
221.8 a 0.0 c 
0.0 c 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  426.5 a 0.0 c 
418.8 a 0.0 c 
418.8 a 0.0 c 

MP2FC// B3LYP/631G*  254.1 a 0.0 c 
248.1 a 0.0 c 
247.0 a 0.0 c 
247.0 a 0.0 c 

MP2FC// MP2FC/631G*  247.5 a 0.0 c 
257.0 a 0.0 c 
247.5 a 0.0 c 

MP4// HF/631G*  416.1 a 0.0 c 
410.1 a 0.0 c 
410.1 a 0.0 c 

MP4// B3LYP/631G*  238.9 a 0.0 c 
237.2 a 0.0 c 
237.2 a 0.0 c 

MP4// MP2/631G*  237.8 a 0.0 c 
237.8 a 0.0 c 

Coupled Cluster  CCSD// B3LYP/631G*  243.0 a 0.0 c 

CCSD(T)// B3LYP/631G*  239.4 a 0.0 c 

CCSD// MP2FC/631G*  245.1 a 0.0 c 

CCSD(T)// MP2FC/631G*  241.7 a 0.0 c 
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.