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

a  C_{4}H_{10}O_{2}  107880  1,3Butanediol  
b  C_{4}H_{10}O_{2}  110634  1,4Butanediol  
c  C_{4}H_{10}O_{2}  110714  Ethane, 1,2dimethoxy  
d  C_{4}H_{10}O_{2}  534156  1,1Dimethoxyethane 
composite  G1  0.0 a 21.8 b 65.2 d 

G2MP2  0.0 a 20.3 b 65.9 d 

G2  0.0 a 20.6 b 66.1 d 

G3  0.0 a 21.0 b 97.0 c 70.5 d 

G3B3  NC NC 

G3MP2  0.0 a 20.4 b 98.6 c 72.7 d 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

hartree fock  HF  0.0 a 10.9 b 12.3 c 23.2 d 
0.0 a 21.9 b 47.0 c 33.6 d 
0.0 a 21.9 b 47.0 c 33.6 d 
0.0 a 18.6 b 81.4 c 51.2 d 
0.0 a 15.0 b 70.0 c 56.0 d 
0.0 a 13.6 b 76.9 c 65.3 d 
0.0 a 14.5 b 46.6 c 34.3 d 
0.0 a 14.7 b 74.8 c 61.9 d 
0.0 a 14.3 b 65.9 c 49.2 d 
0.0 a 12.6 b 70.5 c 55.9 d 
0.0 a 13.0 b 74.2 c 63.4 d 
0.0 a 15.1 b 72.0 c 57.6 d 
0.0 a 13.0 b 71.1 c 56.7 d 
0.0 a 12.6 b 86.2 c 72.8 d 
0.0 a 12.1 b 72.9 c 58.9 d 
0.0 a 13.0 b 71.1 c 56.7 d 

density functional  LSDA  0.0 a 17.4 b 32.0 c 60.0 d 
0.0 a 33.1 b 53.8 c 15.4 d 
0.0 a 33.1 b 53.8 c 15.4 d 
0.0 a 27.2 b 78.2 c 50.5 d 
0.0 a 23.7 b 52.1 c 20.2 d 
0.0 a 23.9 b 74.3 c 41.5 d 
0.0 a 22.3 b 94.3 c 65.3 d 
0.0 a 24.0 b 64.0 c 34.7 d 
0.0 a 24.7 b 92.2 c 61.1 d 
0.0 a 23.4 b 72.2 c 38.7 d 
0.0 a 25.1 b 78.7 c 46.1 d 
0.0 a 21.8 b 91.8 c 60.5 d 
0.0 a 20.4 b 103.1 c 73.5 d 
0.0 a 21.8 b 91.8 c 60.5 d 

SVWN  0.0 a 33.2 b 53.9 c 15.3 d 
0.0 a 5.0 b 52.1 c 20.2 d 
0.0 a 5.3 b 94.3 c 65.3 d 

BLYP  0.0 a 13.0 b 46.3 c 66.3 d 
0.0 a 24.6 b 20.8 c 2.3 d 
0.0 a 19.8 b 47.7 c 9.2 d 
0.0 a 16.9 b 29.5 c 10.7 d 
0.0 a 17.1 b 51.0 c 31.7 d 
0.0 a 14.8 b 71.1 c 55.8 d 
0.0 a 17.7 b 66.3 c 28.7 d 
0.0 a 16.7 b 50.1 c 29.8 d 
0.0 a 18.3 b 56.3 c 36.8 d 
0.0 a 15.1 b 67.0 c 49.1 d 
0.0 a 13.0 b 83.1 c 50.3 d 
0.0 a 15.1 b 67.0 c 49.1 d 

B1B95  0.0 a 11.8 b 25.6 c 43.7 d 
0.0 a 26.0 b 46.5 c 20.6 d 
0.0 a 26.0 b 46.5 c 20.6 d 
0.0 a 20.7 b 73.7 c 58.9 d 
0.0 a 17.1 b 49.2 c 26.5 d 
0.0 a 17.4 b 71.1 c 47.5 d 
0.0 a 15.7 b 85.7 c 65.4 d 
0.0 a 17.5 b 54.6 c 33.9 d 
0.0 a 17.9 b 82.5 c 60.2 d 
0.0 a 16.6 b 69.0 c 44.9 d 
0.0 a 17.9 b 74.9 c 51.6 d 
0.0 a 15.6 b 81.8 c 60.0 d 
0.0 a 14.3 b 96.3 c 75.7 d 
0.0 a 15.6 b 81.8 c 60.0 d 

B3LYP  0.0 a 12.7 b 34.3 c 52.3 d 
0.0 a 24.8 b 33.4 c 11.4 d 
0.0 a 24.8 b 33.4 c 11.4 d 
0.0 a 20.0 b 61.6 c 48.2 d 
0.0 a 16.9 b 38.2 c 19.7 d 
0.0 a 17.2 b 60.6 c 41.4 d 
0.0 a 15.1 b 77.3 c 61.9 d 
0.0 a 17.1 b 46.9 c 30.4 d 
0.0 a 17.5 b 74.0 c 56.2 d 
0.0 a 16.6 b 58.6 c 38.5 d 
0.0 a 14.0 b 76.5 c 58.8 d 
0.0 a 15.5 b 78.7 c 63.6 d 
0.0 a 18.0 b 65.3 c 46.1 d 
0.0 a 15.1 b 73.5 c 55.4 d 
0.0 a 13.5 b 88.4 c 72.3 d 
0.0 a 15.1 b 73.5 c 55.4 d 

B3LYPultrafine  0.0 a 17.0 b 38.4 c 19.9 d 

B3PW91  0.0 a 11.8 b 25.6 c 43.1 d 
0.0 a 23.9 b 49.0 c 25.6 d 
0.0 a 23.9 b 49.0 c 25.6 d 
0.0 a 19.5 b 73.7 c 59.4 d 
0.0 a 16.2 b 49.2 c 29.4 d 
0.0 a 16.6 b 72.0 c 51.4 d 
0.0 a 14.7 b 86.3 c 68.8 d 
0.0 a 16.3 b 37.9 d 
0.0 a 16.8 b 83.9 c 64.6 d 
0.0 a 15.8 b 69.8 c 48.3 d 
0.0 a 17.0 b 74.9 c 54.5 d 
0.0 a 14.5 b 82.5 c 63.1 d 
0.0 a 13.1 b 95.1 c 77.2 d 
0.0 a 14.5 b 82.5 c 63.1 d 

mPW1PW91  0.0 a 12.2 b 21.8 c 39.4 d 
0.0 a 24.9 b 52.7 c 28.9 d 
0.0 a 24.7 b 52.9 c 29.0 d 
0.0 a 20.2 b 77.8 c 39.6 d 
0.0 a 16.9 b 51.7 c 31.2 d 
0.0 a 17.2 b 75.0 c 53.7 d 
0.0 a 15.4 b 88.8 c 70.7 d 
0.0 a 17.0 b 57.4 c 39.0 d 
0.0 a 17.4 b 85.9 c 66.2 d 
0.0 a 16.2 b 72.8 c 50.3 d 
0.0 a 17.8 b 77.4 c 56.3 d 
0.0 a 14.9 b 84.7 c 64.4 d 
0.0 a 13.7 b 97.3 c 78.5 d 
0.0 a 14.9 b 84.7 c 64.4 d 

M062X  0.0 a 5.3 b 48.3 c 24.4 d 

PBEPBE  0.0 a 13.3 b 34.1 c 55.7 d 
0.0 a 25.9 b 40.6 c 13.0 d 
0.0 a 25.9 b 40.6 c 13.0 d 
0.0 a 21.1 b 65.9 c 47.1 d 
0.0 a 17.8 b 45.2 c 22.2 d 
0.0 a 18.0 b 67.7 c 43.9 d 
0.0 a 16.1 b 85.9 c 65.9 d 
0.0 a 18.2 b 53.7 c 32.9 d 
0.0 a 18.7 b 81.2 c 59.0 d 
0.0 a 17.3 b 66.1 c 41.6 d 
0.0 a 14.9 b 85.4 c 63.4 d 
0.0 a 19.1 b 71.1 c 47.4 d 
0.0 a 16.0 b 81.7 c 59.4 d 
0.0 a 14.4 b 95.0 c 74.6 d 
0.0 a 16.0 b 81.7 c 59.4 d 

PBEPBEultrafine  0.0 a 18.0 b 45.2 c 22.5 d 

PBE1PBE  0.0 a 8.5 b 53.7 c 31.9 d 

HSEh1PBE  0.0 a 8.1 b 52.9 c 31.1 d 

TPSSh  0.0 a 14.4 b 64.6 c 48.0 d 

Moller Plesset perturbation  MP2  0.0 a 12.1 b 17.0 c 31.9 d 
0.0 a 26.4 b 53.3 c 28.7 d 
0.0 a 26.4 b 53.3 c 28.7 d 
0.0 a 23.4 b 90.9 c 75.2 d 
0.0 a 68.4 c 44.7 d 
0.0 a 21.5 b 86.8 c 62.6 d 
0.0 a 22.5 b 72.7 c 26.5 d 
0.0 a 21.2 b 105.9 c 82.1 d 
NC NC NC 
0.0 a 14.8 b 101.0 c 79.3 d 
0.0 a 21.2 b 96.2 c 71.6 d 
NC NC 

MP2=FULL  0.0 a 22.5 b 68.3 c 44.3 d 
0.0 a 22.7 b 73.8 c 49.9 d 
0.0 a 21.3 b 106.9 c 82.8 d 

MP3  0.0 a 20.1 b 68.7 c 48.3 d 

MP3=FULL  0.0 a 20.4 b 68.4 c 47.7 d 
0.0 a 18.7 b 94.7 c 75.4 d 

B2PLYP  0.0 a 9.9 b 48.7 c 28.1 d 
0.0 a 16.9 b 82.8 c 62.1 d 

Quadratic configuration interaction  QCISD  0.0 a 24.9 b 47.5 c 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 15.8 b 85.2 c 67.1 d 
0.0 a 12.7 b 48.2 c 39.2 d 
0.0 a 16.7 b 88.7 c 68.6 d 
0.0 a 13.7 b 53.5 c 43.3 d 
0.0 a 16.5 b 90.7 c 69.9 d 
0.0 a 16.6 b 91.2 c 70.3 d 
density functional  B1B95  0.0 a 16.3 b 83.1 c 75.3 d 
0.0 a 13.8 b 58.0 c 39.0 d 

B3LYP  0.0 a 16.1 b 72.2 c 65.6 d 
0.0 a 13.6 b 48.8 c 34.4 d 
0.0 a 18.1 b 71.2 c 43.1 d 
0.0 a 15.7 b 51.1 c 36.3 d 
0.0 a 18.5 b 76.3 c 65.3 d 
0.0 a 18.5 b 76.0 c 64.9 d 

Moller Plesset perturbation  MP2  0.0 a 20.5 b 98.4 c 90.0 d 
0.0 a 19.1 b 75.9 c 57.4 d 
0.0 a 23.6 b 101.4 c 66.6 d 
0.0 a 22.7 b 81.7 c 60.4 d 
0.0 a 22.0 b 101.7 c 89.0 d 
0.0 a 22.1 b 102.2 c 89.2 d 
ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 28.2 b 111.1 c 148.7 d 
0.0 a 22.3 b 108.4 c 141.1 d 
0.0 a 22.3 b 108.4 c 141.1 d 

MP2FC// B3LYP/631G*  0.0 a 20.8 b 97.1 c 73.1 d 

MP2FC// MP2FC/631G*  0.0 a 116.4 c 92.2 d 
0.0 a 106.0 c 81.6 d 

Coupled Cluster  CCSD// MP2FC/631G*  0.0 a 95.7 c 74.7 d 

CCSD(T)// MP2FC/631G*  0.0 a 97.3 c 74.2 d 
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.