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

a  CH_{3}CH_{2}COOH  79094  Propanoic Acid  
b  CH_{3}COOCH_{3}  79209  methyl acetate  
c  HCOOC_{2}H_{5}  109944  Ethyl formate  
d  C_{3}H_{6}O_{2}  646060  1,3Dioxolane  0.0 
composite  G1  165.2 a 131.7 b 109.1 c 0.0 d 

G2MP2  163.8 a 128.5 b 107.6 c 0.0 d 

G2  165.3 a 129.8 b 108.5 c 0.0 d 

G3  168.1 a 99.3 b 89.8 c 0.0 d 

G3B3  164.2 a 126.9 b 105.6 c 0.0 d 

G3MP2  130.5 b 110.0 c 0.0 d 

CBSQ  165.1 a 97.4 b 88.7 c 0.0 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  49.5 a 44.6 b 67.6 c 0.0 d 
125.8 a 102.7 b 77.3 c 0.0 d 
125.8 a 102.7 b 77.3 c 0.0 d 
156.9 a 122.7 b 95.2 c 0.0 d 
162.4 a 126.5 b 104.2 c 0.0 d 
162.2 a 125.9 b 103.9 c 0.0 d 
155.2 a 129.8 b 108.9 c 0.0 d 
168.0 a 130.3 b 108.7 c 0.0 d 
161.2 a 127.9 b 105.2 c 0.0 d 
128.1 b 106.0 c 0.0 d 
161.4 a 126.5 b 105.5 c 0.0 d 
169.4 a 131.3 b 109.3 c 0.0 d 
162.6 a 128.0 b 106.5 c 0.0 d 
162.5 a 121.9 b 0.0 d 
160.6 a 126.5 b 105.0 c 0.0 d 
128.0 b 106.5 c 0.0 d 

density functional  LSDA  1.5 a 19.2 b 1.1 c 0.0 d 
130.0 a 104.6 b 85.7 c 0.0 d 
130.0 a 104.6 b 85.7 c 0.0 d 
147.1 a 113.9 b 89.9 c 0.0 d 
122.4 a 96.2 b 76.1 c 0.0 d 
134.4 a 97.9 b 77.3 c 0.0 d 
138.4 a 97.7 b 76.4 c 0.0 d 
138.5 a 105.9 b 86.6 c 0.0 d 
152.3 a 107.7 b 87.5 c 0.0 d 
128.7 a 93.6 b 72.4 c 0.0 d 
138.5 a 97.0 b 76.6 c 0.0 d 
143.6 a 101.4 b 80.3 c 0.0 d 
135.9 a 90.5 b 70.1 c 0.0 d 
101.4 b 80.3 c 0.0 d 

SVWN  130.0 a 103.1 b 80.8 c 0.0 d 
122.1 a 96.5 b 75.8 c 0.0 d 
138.2 a 98.0 b 76.2 c 0.0 d 

BLYP  20.4 a 41.2 b 26.5 c 0.0 d 
142.4 a 131.5 b 114.0 c 0.0 d 
142.4 a 131.5 b 114.0 c 0.0 d 
161.6 a 3532.7 b 122.7 c 0.0 d 
149.8 a 134.6 b 116.5 c 0.0 d 
161.1 a 135.9 b 118.8 c 0.0 d 
166.8 a 136.4 b 119.2 c 0.0 d 
167.0 a 145.1 b 129.0 c 0.0 d 
179.0 a 146.4 b 129.7 c 0.0 d 
157.8 a 133.3 b 115.8 c 0.0 d 
165.9 a 135.6 b 119.0 c 0.0 d 
173.1 a 142.5 b 125.2 c 0.0 d 
129.1 b 113.1 c 0.0 d 
142.5 b 125.2 c 0.0 d 

B1B95  1.4 a 13.7 b 4.9 c 0.0 d 
119.7 a 107.7 b 86.3 c 0.0 d 
119.6 a 107.6 b 86.1 c 0.0 d 
141.5 a 123.7 b 100.2 c 0.0 d 
NC NC NC 
110.4 a 118.0 b 98.0 c 0.0 d 
144.2 a 117.2 b 97.2 c 0.0 d 
139.7 a 122.6 b 104.1 c 0.0 d 
153.2 a 124.3 b 104.9 c 0.0 d 
137.9 a 114.4 b 93.7 c 0.0 d 
146.9 a 118.1 b 98.1 c 0.0 d 
154.9 a 116.8 b 96.7 c 0.0 d 
152.1 a 109.2 b 89.6 c 0.0 d 
116.8 b 96.7 c 0.0 d 

B3LYP  0.6 a 15.9 b 2.8 c 0.0 d 
136.1 a 118.6 b 98.6 c 0.0 d 
136.1 a 118.6 b 97.8 c 0.0 d 
157.3 a 131.6 b 109.2 c 0.0 d 
144.3 a 124.6 b 105.8 c 0.0 d 
156.4 a 126.2 b 108.5 c 0.0 d 
160.4 a 126.5 b 108.7 c 0.0 d 
159.0 a 134.1 b 117.7 c 0.0 d 
171.8 a 135.6 b 116.8 c 0.0 d 
NC NC NC 
130.0 b 110.4 c 0.0 d 
168.6 a 133.6 b 115.0 c 0.0 d 
161.3 a 126.6 b 109.1 c 0.0 d 
165.8 a 131.6 b 114.0 c 0.0 d 
160.0 a 120.4 b 102.2 c 0.0 d 
131.6 b 114.0 c 0.0 d 

B3LYPultrafine  144.3 a 124.6 b 105.8 c 0.0 d 
165.4 a 131.2 b 112.1 c 0.0 d 

B3PW91  5.9 a 15.4 b 3.3 c 0.0 d 
137.3 a 111.5 b 91.7 c 0.0 d 
137.3 a 111.5 b 91.7 c 0.0 d 
157.4 a 125.5 b 104.0 c 0.0 d 
142.6 a 117.1 b 97.7 c 0.0 d 
154.9 a 118.7 b 100.6 c 0.0 d 
156.6 a 117.7 b 99.6 c 0.0 d 
153.2 a 123.7 b 106.8 c 0.0 d 
166.6 a 125.3 b 105.9 c 0.0 d 
151.2 a 116.3 b 96.0 c 0.0 d 
158.4 a 118.8 b 100.7 c 0.0 d 
159.7 a 120.6 b 102.6 c 0.0 d 
111.2 b 92.0 c 0.0 d 
120.6 b 102.6 c 0.0 d 

mPW1PW91  0.9 a 7.1 b 12.0 c 0.0 d 
137.9 a 105.7 b 85.5 c 0.0 d 
132.7 a 105.2 b 83.7 c 0.0 d 
154.0 a 120.5 b 96.6 c 0.0 d 
143.9 a 112.6 b 94.7 c 0.0 d 
156.5 a 114.2 b 95.8 c 0.0 d 
158.6 a 113.8 b 95.3 c 0.0 d 
153.9 a 119.0 b 101.8 c 0.0 d 
163.1 a 120.9 b 101.0 c 0.0 d 
148.2 a 112.1 b 91.5 c 0.0 d 
160.1 a 114.6 b 96.2 c 0.0 d 
156.2 a 111.4 b 91.2 c 0.0 d 
151.7 a 107.3 b 87.7 c 0.0 d 
111.4 b 91.2 c 0.0 d 

M062X  133.8 a 111.2 b 88.7 c 0.0 d 

PBEPBE  22.6 a 36.0 b 22.1 c 0.0 d 
139.3 a 117.3 b 98.6 c 0.0 d 
139.4 a 117.5 b 101.3 c 0.0 d 
160.8 a 132.3 b 111.8 c 0.0 d 
145.1 a 121.5 b 104.1 c 0.0 d 
157.0 a 123.1 b 105.2 c 0.0 d 
160.9 a 122.8 b 104.6 c 0.0 d 
157.7 a 128.9 b 112.2 c 0.0 d 
170.8 a 130.5 b 113.0 c 0.0 d 
147.7 a 119.3 b 96.3 c 0.0 d 
123.5 b 104.6 c 0.0 d 
160.5 a 122.5 b 104.8 c 0.0 d 
163.4 a 125.0 b 106.9 c 0.0 d 
157.8 a 115.1 b 97.7 c 0.0 d 
125.0 b 106.9 c 0.0 d 

PBEPBEultrafine  145.0 a 121.7 b 104.0 c 0.0 d 

PBE1PBE  138.5 a 110.8 b 91.1 c 0.0 d 

HSEh1PBE  140.2 a 113.1 b 93.4 c 0.0 d 

TPSSh  113.8 b 95.0 c 0.0 d 

Moller Plesset perturbation  MP2  37.2 a 45.8 b 27.7 c 0.0 d 
161.4 a 137.1 b 118.6 c 0.0 d 
161.4 a 137.1 b 118.6 c 0.0 d 
187.0 a 150.8 b 130.3 c 0.0 d 
157.9 a 109.9 c 0.0 d 
166.5 a 127.0 b 110.0 c 0.0 d 
168.2 a 133.8 b 117.0 c 0.0 d 
179.7 a 130.2 b 114.4 c 0.0 d 
162.8 a 122.9 b 103.7 c 0.0 d 
168.8 a 126.0 b 109.7 c 0.0 d 
180.8 a 133.1 b 117.0 c 0.0 d 
166.1 a 121.2 b 103.6 c 0.0 d 
167.6 a 119.3 b 102.8 c 0.0 d 
121.2 b 103.6 c 0.0 d 

MP2=FULL  161.2 a 137.0 b 0.0 d 
161.2 a 137.0 b 118.5 c 0.0 d 
186.8 a 150.7 b 130.0 c 0.0 d 
157.6 a 109.5 c 0.0 d 
166.4 a 127.2 b 0.0 d 
165.2 a 124.7 b 106.3 c 0.0 d 
168.6 a 133.6 b 118.4 c 0.0 d 
179.9 a 129.9 b 113.8 c 0.0 d 
180.8 a 133.3 b 117.0 c 0.0 d 
165.8 a 120.4 b 102.8 c 0.0 d 
120.4 b 102.8 c 0.0 d 

MP3  144.7 a 112.6 b 93.5 c 0.0 d 

MP3=FULL  112.5 b 93.1 c 0.0 d 
110.0 b 89.9 c 0.0 d 

MP4  NC NC 

B2PLYP  150.3 a 127.2 b 109.1 c 0.0 d 
166.7 a 129.4 b 111.0 c 0.0 d 

Configuration interaction  CID  NC NC NC 
NC NC 
NC NC 
144.5 a 116.1 b 95.7 c 0.0 d 
NC NC 

CISD  NC NC NC 
NC NC 
NC NC 
145.1 a 117.5 b 97.2 c 0.0 d 
NC NC 

Quadratic configuration interaction  QCISD  143.0 a 120.8 b 102.2 c 0.0 d 
143.0 a 120.8 b 0.0 d 
169.6 a 136.0 b 0.0 d 
151.1 a 122.6 b 0.0 d 
158.0 a 121.6 b 0.0 d 
NC NC 
159.8 a 128.1 b 0.0 d 
NC NC 
170.5 a 0.0 d 

Coupled Cluster  CCD  136.9 a 112.4 b 0.0 d 
136.9 a 112.4 b 0.0 d 
163.0 a 126.8 b 0.0 d 
146.1 a 115.5 b 97.0 c 0.0 d 
152.9 a 114.6 b 0.0 d 
NC NC 
NC NC NC 

CCSD  NC NC 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  133.7 a 101.3 b 75.0 c 0.0 d 
132.3 a 108.8 b 87.2 c 0.0 d 
135.6 a 101.4 b 76.4 c 0.0 d 
141.8 a 115.8 b 95.2 c 0.0 d 
143.6 a 108.2 b 79.5 c 0.0 d 
143.9 a 108.3 b 79.7 c 0.0 d 
density functional  B1B95  102.0 b 78.8 c 0.0 d 
96.5 b 76.7 c 0.0 d 

B3LYP  133.9 a 107.6 b 85.5 c 0.0 d 
130.0 a 107.6 b 88.7 c 0.0 d 
135.1 a 108.8 b 88.4 c 0.0 d 
138.6 a 114.7 b 96.8 c 0.0 d 
145.3 a 117.6 b 92.6 c 0.0 d 
145.9 a 118.3 b 93.5 c 0.0 d 

Moller Plesset perturbation  MP2  164.2 a 129.7 b 110.4 c 0.0 d 
145.9 a 114.4 b 96.8 c 0.0 d 
165.1 a 129.6 b 112.3 c 0.0 d 
152.2 a 119.3 b 102.9 c 0.0 d 
174.8 a 138.6 b 118.4 c 0.0 d 
175.2 a 138.9 b 118.7 c 0.0 d 
ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  99.9 b 117.9 c 0.0 d 
144.1 b 0.0 d 
144.1 b 0.0 d 

MP2FC// B3LYP/631G*  98.9 b 117.4 c 0.0 d 

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

MP4// HF/631G*  95.1 b 112.2 c 0.0 d 

Coupled Cluster  CCSD// HF/631G*  92.7 b 110.5 c 0.0 d 

CCSD(T)// HF/631G*  96.7 b 114.2 c 0.0 d 

CCSD(T)//B3LYP/631G(2df,p)  NC NC 
NC NC 

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

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