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

a  HCOOH  64186  Formic acid  0.0  
b  CH_{2}O_{2}  157266  Dioxirane 
composite  G1  0.0 a 375.5 b 

G2MP2  0.0 a 375.0 b 

G2  0.0 a 375.5 b 

G3  0.0 a 377.8 b 

G3B3  0.0 a 378.4 b 

G3MP2  0.0 a 377.9 b 

CBSQ  0.0 a 375.2 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

hartree fock  HF  0.0 a 149.2 b 
0.0 a 385.4 b 
0.0 a 385.4 b 
0.0 a 422.6 b 
0.0 a 420.2 b 
0.0 a 427.4 b 
0.0 a 415.3 b 
0.0 a 427.8 b 
0.0 a 417.7 b 
0.0 a 425.7 b 
0.0 a 422.3 b 
0.0 a 423.8 b 
0.0 a 420.7 b 
0.0 a 423.6 b 
0.0 a 425.1 b 
0.0 a 421.1 b 
0.0 a 420.7 b 

density functional  LSDA  0.0 a 174.2 b 
0.0 a 362.7 b 
0.0 a 362.7 b 
0.0 a 381.1 b 
0.0 a 364.3 b 
0.0 a 374.1 b 
0.0 a 381.1 b 
0.0 a 381.9 b 
0.0 a 394.2 b 
0.0 a 372.3 b 
0.0 a 381.1 b 
0.0 a 383.3 b 
0.0 a 381.2 b 
0.0 a 383.3 b 

SVWN  0.0 a 362.7 b 
0.0 a 364.3 b 
0.0 a 381.1 b 

BLYP  0.0 a 162.3 b 
0.0 a 331.1 b 
0.0 a 331.1 b 
0.0 a 349.6 b 
0.0 a 349.4 b 
0.0 a 358.9 b 
0.0 a 367.6 b 
0.0 a 366.4 b 
0.0 a 377.2 b 
0.0 a 360.0 b 
0.0 a 365.5 b 
0.0 a 371.2 b 
0.0 a 371.2 b 

B1B95  0.0 a 154.5 b 
0.0 a 343.6 b 
0.0 a 343.6 b 
0.0 a 368.4 b 
0.0 a 347.9 b 
0.0 a 368.8 b 
0.0 a 376.3 b 
0.0 a 371.8 b 
0.0 a 383.9 b 
0.0 a 374.6 b 
0.0 a 363.1 b 
0.0 a 363.1 b 

B3LYP  0.0 a 156.0 b 
0.0 a 345.3 b 
0.0 a 345.3 b 
0.0 a 368.2 b 
0.0 a 364.1 b 
0.0 a 374.2 b 
0.0 a 382.9 b 
0.0 a 379.6 b 
0.0 a 391.1 b 
0.0 a 374.6 b 
0.0 a 388.5 b 
0.0 a 379.8 b 
0.0 a 384.7 b 
0.0 a 383.5 b 
0.0 a 384.5 b 
0.0 a 384.7 b 

B3LYPultrafine  0.0 a 364.1 b 
0.0 a 384.7 b 

B3PW91  0.0 a 157.2 b 
0.0 a 347.4 b 
0.0 a 347.4 b 
0.0 a 370.3 b 
0.0 a 362.0 b 
0.0 a 372.4 b 
0.0 a 379.4 b 
0.0 a 375.4 b 
0.0 a 387.5 b 
0.0 a 371.1 b 
0.0 a 377.1 b 
0.0 a 378.7 b 
0.0 a 378.7 b 

mPW1PW91  0.0 a 155.3 b 
0.0 a 346.1 b 
0.0 a 349.7 b 
0.0 a 373.3 b 
0.0 a 360.5 b 
0.0 a 371.2 b 
0.0 a 378.7 b 
0.0 a 373.5 b 
0.0 a 388.9 b 
0.0 a 372.7 b 
0.0 a 375.9 b 
0.0 a 377.0 b 
0.0 a 377.0 b 

M062X  0.0 a 364.5 b 

PBEPBE  0.0 a 166.5 b 
0.0 a 335.2 b 
0.0 a 335.2 b 
0.0 a 355.0 b 
0.0 a 348.4 b 
0.0 a 358.4 b 
0.0 a 365.9 b 
0.0 a 363.3 b 
0.0 a 375.1 b 
0.0 a 357.1 b 
0.0 a 364.6 b 
0.0 a 366.3 b 
0.0 a 365.5 b 
0.0 a 366.3 b 

PBEPBEultrafine  0.0 a 348.3 b 

PBE1PBE  0.0 a 362.7 b 

HSEh1PBE  0.0 a 363.8 b 

TPSSh  0.0 a 353.4 b 

Moller Plesset perturbation  MP2  0.0 a 170.3 b 
0.0 a 345.6 b 
0.0 a 345.6 b 
0.0 a 368.9 b 
0.0 a 382.1 b 
0.0 a 386.2 b 
0.0 a 400.1 b 
0.0 a 385.8 b 
0.0 a 392.9 b 
0.0 a 394.3 b 
0.0 a 387.6 b 
0.0 a 390.5 b 

MP2=FULL  0.0 a 345.6 b 
0.0 a 382.9 b 
0.0 a 389.0 b 
0.0 a 387.0 b 
0.0 a 400.7 b 
0.0 a 394.7 b 
0.0 a 388.9 b 

MP3=FULL  0.0 a 371.0 b 
0.0 a 384.5 b 

MP4  0.0 a 365.7 b 

B2PLYP  0.0 a 368.5 b 
0.0 a 385.7 b 

Configuration interaction  CID  0.0 a 382.6 b 

CISD  0.0 a 381.7 b 

Quadratic configuration interaction  QCISD  0.0 a 332.9 b 
0.0 a 372.0 b 
0.0 a 378.7 b 
0.0 a 384.7 b 
0.0 a 380.6 b 
0.0 a 392.7 b 
0.0 a 387.4 b 

QCISD(T)  0.0 a 362.8 b 

Coupled Cluster  CCD  0.0 a 371.5 b 
0.0 a 386.4 b 

CCSD  0.0 a 369.9 b 

CCSD(T)  0.0 a 361.9 b 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 400.3 b 
0.0 a 394.4 b 
0.0 a 398.9 b 
0.0 a 401.9 b 
0.0 a 410.6 b 
0.0 a 410.6 b 
density functional  B1B95  0.0 a 353.6 b 
0.0 a 353.9 b 

B3LYP  0.0 a 344.0 b 
0.0 a 351.5 b 
0.0 a 344.1 b 
0.0 a 357.9 b 
0.0 a 359.5 b 
0.0 a 359.6 b 

Moller Plesset perturbation  MP2  0.0 a 350.0 b 
0.0 a 361.4 b 
0.0 a 350.5 b 
0.0 a 367.4 b 
0.0 a 363.2 b 
0.0 a 363.0 b 
ccpVTZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// B3LYP/631G*  0.0 a 387.3 b 

MP2FC// MP2FC/631G*  0.0 a 386.3 b 

Coupled Cluster  CCSD(T)// B3LYP/631G*  0.0 a 376.3 b 

CCSD(T)//B3LYP/631G(2df,p)  0.0 a 376.3 b 
0.0 a 376.3 b 

CCSD// MP2FC/631G*  0.0 a 383.1 b 

CCSD(T)// MP2FC/631G*  0.0 a 374.5 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.