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Release 22May 2022
NIST Standard Reference Database 101
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XXH-bond dimers
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IV.A.4. (XIV.F.)

Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of C4H10O

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C4H10O 60297 Ethoxy ethane 58.8 sketch of Ethoxy ethane
b C4H10O 71363 1-Butanol 37.8 sketch of 1-Butanol
c C4H10O 75650 Ethanol, 1,1-dimethyl- 0.0 sketch of Ethanol, 1,1-dimethyl-
d C4H10O 78831 1-Propanol, 2-methyl-   sketch of 1-Propanol, 2-methyl-
e C4H10O 557175 Methyl propyl ether   sketch of Methyl propyl ether
f C4H10O 598538 Propane, 2-methoxy-   sketch of Propane, 2-methoxy-
g C4H10O 15892236 2-Butanol, (.+/-.)-   sketch of 2-Butanol, (.+/-.)-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G2
NC
NC
G3
NC
NC
NC
G3B3 NC
NC
NC
NC
NC
NC
G4
NC
NC
CBS-Q
41.4 b
0.0 c
77.8 e
70.7 f
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -1.1 a
21.3 b
0.0 c
21.4 d
-11265.1 e
11.9 f
9.4 g 		36.0 a
35.9 b
0.0 c
27.2 d
-7128.6 e
43.8 f
15.1 g 		36.0 a
35.9 b
0.0 c
27.2 d
-7070.6 e
43.8 f
15.1 g 		46.4 a
31.1 b
0.0 c
28.8 d
-3954.8 e
60.5 f
15.7 g 		26.0 a
26.3 b
0.0 c
25.3 d
-3774.0 e
43.6 f
12.4 g 		38.5 a
26.9 b
0.0 c
25.1 d
-3697.6 e
56.0 f
12.6 g 		41.6 a
26.0 b
0.0 c
27.1 d
-3676.7 e
59.7 f
14.2 g 		26.0 a
25.9 b
0.0 c
24.6 d
-3591.5 e
44.8 f
13.0 g 		40.4 a
26.6 b
0.0 c
24.7 d
-3591.7 e
58.7 f
12.5 g 		35.9 a
26.0 b
0.0 c
24.6 d
-3688.1 e
53.2 f
12.1 g 		38.0 a
0.0 c
-3567.3 e
56.1 f
13.4 g 		39.6 a
25.2 b
0.0 c
24.4 d
-3531.9 e
58.3 f
13.2 g 		38.8 a
26.4 b
0.0 c
24.5 d
-3681.6 e
56.9 f
11.5 g 		37.3 a
24.7 b
0.0 c
24.2 d
-3486.4 e
56.2 f
12.5 g 		45.5 a
25.1 b
0.0 c
24.8 d
-3684.7 e
63.4 f
13.4 g 		38.0 a
23.9 b
0.0 c
24.1 d
-3524.1 e
56.9 f
12.8 g 		37.3 a
0.0 c
24.2 d
56.2 f
12.5 g 		37.9 a
23.8 b
0.0 c
24.1 d
56.9 f
12.8 g
density functional LSDA
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		    
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		  
BLYP -15.8 a
24.5 b
0.0 c
19.6 d
-8119.1 e
-8.7 f
7.7 g 		20.1 a
39.2 b
0.0 c
28.1 d
-3679.7 e
26.8 f
10.8 g 		20.1 a
39.2 b
0.0 c
28.1 d
-3654.9 e
26.8 f
10.8 g 		29.0 a
34.0 b
0.0 c
28.2 d
-448.8 e
40.4 f
13.3 g 		17.6 a
28.4 b
0.0 c
23.8 d
-345.3 e
32.0 f
10.3 g 		28.8 a
30.0 b
0.0 c
24.4 d
-281.2 e
43.0 f
10.8 g 		37.2 a
27.6 b
0.0 c
25.0 d
-238.7 e
53.1 f
13.2 g 		21.8 a
29.2 b
0.0 c
24.2 d
-148.6 e
38.4 f
10.9 g 		35.4 a
30.4 b
0.0 c
24.7 d
-127.0 e
51.3 f
11.0 g 		28.3 a
29.1 b
0.0 c
23.3 d
-296.5 e
41.7 f
10.4 g 		 
NC
NC		 31.3 a
30.3 b
0.0 c
23.8 d
-297.5 e
45.8 f
9.3 g 		34.3 a
27.2 b
0.0 c
23.4 d
-44.8 e
50.6 f
11.1 g 		42.4 a
0.0 c
-257.5 e
57.6 f
12.3 g 		  34.3 a
0.0 c
23.4 d
50.6 f
11.1 g 		 
B1B95 -5.5 a
19.4 b
0.0 c
19.4 d
-6987.1 e
3.9 f
8.1 g 		38.3 a
47.3 b
0.0 c
29.7 d
-2657.1 e
40.0 f
15.0 g 		38.3 a
47.3 b
0.0 c
29.7 d
-2610.0 e
40.0 f
15.0 g 		44.9 a
42.9 b
0.0 c
28.8 d
583.9 e
53.0 f
15.4 g 		30.3 a
31.6 b
0.0 c
21.5 d
626.4 e
42.2 f
12.7 g 		41.4 a
81.4 b
0.0 c
25.5 d
754.3 e
53.0 f
12.8 g 		47.8 a
35.1 b
0.0 c
25.8 d
785.2 e
60.4 f
15.1 g 		32.7 a
37.0 b
0.0 c
25.0 d
865.0 e
45.9 f
13.5 g 		47.1 a
37.9 b
0.0 c
25.7 d
866.6 e
59.8 f
13.5 g 		39.8 a
33.8 b
0.0 c
689.9 e
51.3 f
12.1 g 		 
NC
NC		 42.6 a
34.5 b
0.0 c
24.9 d
760.0 e
54.8 f
11.3 g 		45.4 a
30.4 b
0.0 c
19.9 d
960.7 e
58.8 f
13.6 g 		52.1 a
28.8 b
0.0 c
670.9 e
64.5 f
14.0 g 		47.0 a
29.0 b
0.0 c
24.1 d
827.1 e 		45.4 a
0.0 c
19.9 d
58.8 f
13.6 g 		 
B3LYP -9.7 a
24.4 b
0.0 c
20.2 d
641.9 e
-1.9 f
8.6 g 		28.3 a
40.3 b
0.0 c
28.8 d
5421.4 e
34.1 f
12.9 g 		28.3 a
40.3 b
0.0 c
28.8 d
NC
34.1 f
12.9 g 		37.0 a
34.7 b
0.0 c
29.0 d
NC
48.1 f
14.7 g 		23.2 a
30.1 b
0.0 c
24.8 d
8304.8 e
37.5 f
11.8 g 		34.6 a
30.7 b
0.0 c
25.2 d
10877.6 e
48.6 f
12.0 g 		41.8 a
28.7 b
0.0 c
25.8 d
10915.6 e
57.2 f
14.2 g 		26.5 a
29.8 b
0.0 c
24.8 d
NC
42.6 f
12.3 g 		40.6 a
31.0 b
0.0 c
25.3 d
8716.0 e
56.0 f
12.3 g 		33.5 a
29.6 b
0.0 c
24.1 d
8179.0 e
47.0 f
11.6 g 		41.2 a
0.0 c
7642.3 e
56.3 f
13.7 g 		41.5 a
28.0 b
0.0 c
24.1 d
9015.5 e
57.3 f
12.8 g 		36.7 a
30.6 b
0.0 c
24.4 d
11054.9 e
50.9 f
10.6 g 		39.0 a
28.1 b
0.0 c
24.2 d
11746.2 e
54.8 f
12.4 g 		46.7 a
26.8 b
0.0 c
24.0 d
8008.9 e
61.4 f
13.4 g 		41.1 a
26.6 b
0.0 c
23.9 d
8240.2 e
56.9 f
13.0 g 		39.0 a
0.0 c
24.2 d
54.8 f
12.4 g 		 
B3LYPultrafine         23.0 a
29.8 b
0.0 c
24.6 d
2965.5 e
37.5 f
11.8 g 		             
NC
NC		 38.7 a
27.7 b
0.0 c
3312.4 e
NC
NC		 41.1 a
26.4 b
0.0 c
23.9 d
3141.1 e
57.1 f
13.0 g 		   
B3PW91 -6.2 a
23.2 b
0.0 c
19.6 d
-7714.5 e
3.0 f
8.2 g 		37.7 a
40.6 b
0.0 c
28.4 d
-3398.6 e
41.9 f
13.9 g 		37.7 a
40.6 b
0.0 c
28.4 d
-3378.9 e
41.9 f
13.9 g 		43.5 a
34.7 b
0.0 c
28.8 d
-202.3 e
54.0 f
14.9 g 		28.9 a
29.7 b
0.0 c
24.3 d
-83.3 e
42.6 f
11.8 g 		40.6 a
30.4 b
0.0 c
24.8 d
-14.1 e
54.0 f
12.1 g 		46.7 a
28.8 b
0.0 c
25.2 d
12.6 e
61.1 f
14.1 g 		31.7 a
29.7 b
0.0 c
24.2 d
86.1 e
46.6 f
12.4 g 		46.2 a
30.8 b
0.0 c
24.7 d
106.3 e
60.6 f
12.5 g 		38.9 a
29.0 b
0.0 c
23.6 d
-22.1 e
52.3 f
11.5 g 		 
NC
NC		 41.7 a
30.1 b
0.0 c
23.9 d
-15.7 e
55.4 f
10.7 g 		43.8 a
27.8 b
0.0 c
23.6 d
193.8 e
59.0 f
12.2 g 		50.1 a
0.0 c
4.3 e
64.3 f
13.0 g
NC
NC
NC		 43.8 a
0.0 c
23.6 d
59.0 f
12.2 g 		 
mPW1PW91 -3.5 a
24.0 b
0.0 c
20.0 d
-7458.2 e
4.9 f
8.7 g 		41.0 a
37.1 b
0.0 c
24.0 d
-3176.8 e
43.9 f
14.8 g 		41.0 a
42.1 b
0.0 c
29.0 d
-3146.2 e
43.9 f
14.8 g 		46.5 a
35.9 b
0.0 c
29.3 d
29.5 e
56.1 f
15.6 g 		31.3 a
26.0 b
0.0 c
20.0 d
152.9 e
44.1 f
12.5 g 		43.2 a
26.8 b
0.0 c
20.5 d
217.7 e
55.7 f
12.8 g 		49.3 a
25.4 b
0.0 c
21.2 d
246.4 e
62.9 f
15.0 g 		33.7 a
26.1 b
0.0 c
20.1 d
317.0 e
47.9 f
13.2 g 		48.4 a
32.0 b
0.0 c
25.3 d
346.8 e
62.0 f
13.2 g 		41.2 a
30.0 b
0.0 c
24.1 d
221.8 e
53.7 f
12.0 g 		 
NC
NC		 44.0 a
26.3 b
0.0 c
19.5 d
222.1 e
57.0 f
11.4 g 		45.8 a
29.0 b
0.0 c
24.1 d
429.6 e
60.4 f
12.9 g 		52.2 a
27.8 b
0.0 c
242.8 e
65.7 f
13.7 g
NC
NC		 45.8 a
0.0 c
24.1 d
60.4 f
12.9 g 		 
M06-2X
NC
NC
NC
NC		 43.7 a
39.3 b
0.0 c
28.3 d
-2255.8 e
37.0 f
15.4 g
NC
NC		 36.6 a
37.6 b
0.0 c
27.7 d
1010.3 e
43.2 f
16.5 g
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		  
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		    
PBEPBE -8.5 a
25.7 b
0.0 c
19.4 d
-6717.6 e
-2.5 f
8.2 g 		34.2 a
43.4 b
0.0 c
28.8 d
-2362.2 e
36.8 f
13.1 g 		34.2 a
43.4 b
0.0 c
28.8 d
-2287.9 e
36.8 f
13.1 g 		40.6 a
37.3 b
0.0 c
28.9 d
936.3 e
49.2 f
14.7 g 		28.0 a
32.3 b
0.0 c
24.5 d
966.4 e
39.8 f
11.9 g 		39.5 a
33.0 b
0.0 c
24.9 d
1026.6 e
51.0 f
12.1 g 		47.5 a
31.2 b
0.0 c
25.9 d
1066.4 e
60.4 f
14.7 g 		31.6 a
32.6 b
0.0 c
24.8 d
1153.2 e
45.2 f
12.5 g 		46.1 a
33.8 b
0.0 c
25.4 d
1162.2 e
58.9 f
12.7 g 		38.4 a
31.6 b
0.0 c
23.7 d
1029.3 e
49.5 f
11.5 g
0.0 c
1194.6 e
NC
NC		 41.2 a
33.2 b
0.0 c
24.2 d
1033.1 e
52.8 f
10.7 g 		44.5 a
30.6 b
0.0 c
24.1 d
1250.1 e
58.1 f
12.7 g 		50.9 a
28.7 b
0.0 c
23.8 d
1057.5 e
63.6 f
13.6 g
NC
NC
NC		 44.5 a
0.0 c
24.1 d
58.1 f
12.7 g 		 
PBEPBEultrafine         27.8 a
32.0 b
0.0 c
24.3 d
2249.3 e
39.9 f
11.8 g 		             
NC
NC
NC
NC
NC
NC
NC
NC		    
PBE1PBE
NC
NC
NC
NC
NC
NC
NC
NC		 32.8 a
31.8 b
0.0 c
24.9 d
84.8 e
44.9 f
12.7 g
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		  
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		    
HSEh1PBE
NC
NC		 41.6 a
43.4 b
0.0 c
29.2 d
-2797.4 e
43.7 f
14.9 g
NC
NC
NC
NC		 32.5 a
32.1 b
0.0 c
25.0 d
505.2 e
44.5 f
12.8 g
NC
NC		 50.7 a
0.0 c
26.3 d
621.2 e
63.5 f
15.3 g
NC
NC
NC
NC
NC
NC		  
NC
NC
NC
NC		 47.4 a
30.3 b
0.0 c
24.4 d
803.9 e
61.0 f
13.3 g
NC
NC
NC
NC		    
TPSSh         18.7 a
29.4 b
0.0 c
23.5 d
4146.2 e
31.2 f
11.3 g 		  35.7 a
28.0 b
0.0 c
24.3 d
4415.6 e
49.1 f
13.6 g 		    27.9 a
28.5 b
0.0 c
22.6 d
4213.1 e
40.0 f
10.8 g 		      32.4 a
27.3 b
0.0 c
22.8 d
4597.5 e
46.9 f
11.7 g 		       
wB97X-D     46.4 a
39.9 b
0.0 c
28.0 d
-1731.3 e
44.3 f
15.8 g 		  36.9 a
32.4 b
0.0 c
25.0 d
1531.9 e
14.1 g 		  54.5 a
32.3 b
0.0 c
26.3 d
1639.3 e
16.5 g 		  53.6 a
33.1 b
0.0 c
25.5 d
1722.2 e
14.7 g 		    54.0 a
31.7 b
0.0 c
25.0 d
1792.4 e
15.2 g 		54.5 a
32.3 b
0.0 c
26.3 d
1643.2 e
16.5 g 		50.5 a
30.8 b
0.0 c
24.2 d
1828.2 e
59.7 f
14.5 g 		  52.5 a
30.4 b
0.0 c
24.5 d
1777.5 e
61.9 f
15.3 g 		   
B97D3   38.2 a
40.1 b
0.0 c
27.7 d
NC
36.9 f
14.0 g 		    31.5 a
32.6 b
0.0 c
23.9 d
NC
38.9 f
12.9 g 		  49.9 a
32.2 b
0.0 c
25.0 d
NC
58.2 f
15.6 g 		  48.7 a
33.2 b
0.0 c
24.5 d
NC
57.1 f
13.5 g 		  49.4 a
31.4 b
0.0 c
23.8 d
NC
57.5 f
15.1 g 		49.8 a
31.3 b
0.0 c
23.4 d
NC
58.9 f
14.2 g 		  46.6 a
30.9 b
0.0 c
23.5 d
55.6 f
13.5 g 		  49.3 a
30.2 b
0.0 c
23.4 d
NC
58.1 f
14.4 g 		   
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 1.4 a
25.0 b
0.0 c
21.1 d
-10289.0 e
10.1 f
10.9 g 		46.8 a
47.7 b
0.0 c
33.2 d
-5509.4 e
48.8 f
20.2 g 		46.8 a
47.7 b
0.0 c
33.2 d
-5478.0 e
48.8 f
20.2 g 		61.6 a
45.1 b
0.0 c
36.1 d
-2341.6 e
68.4 f
23.4 g 		48.4 a
41.0 b
0.0 c
33.0 d
-1584.9 e
58.3 f
21.1 g 		57.2 a
42.0 b
0.0 c
32.0 d
-1341.5 e
66.7 f
20.5 g
NC
NC		 52.4 a
42.6 b
0.0 c
33.6 d
-1297.0 e
62.3 f
23.0 g 		67.9 a
42.5 b
0.0 c
30.8 d
-1116.4 e
77.2 f
20.7 g 		59.5 a
43.1 b
0.0 c
31.3 d
-1029.2 e
66.7 f
20.3 g 		  65.4 a
41.8 b
0.0 c
31.3 d
-1052.5 e
74.1 f
22.6 g 		NC
NC
NC
NC
NC
NC		 63.3 a
39.6 b
0.0 c
29.4 d
-663.7 e
20.3 g
NC
NC
NC		 66.1 a
39.6 b
0.0 c
30.2 d
-662.7 e 		NC
NC		  
MP2=FULL
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		 48.8 a
43.8 b
0.0 c
33.4 d
-1698.6 e
58.6 f
21.5 g 		57.7 a
42.7 b
0.0 c
32.4 d
-1450.6 e
66.9 f
20.9 g 		64.8 a
43.0 b
0.0 c
34.2 d
-1408.8 e
73.8 f
24.1 g 		NC
NC
NC
NC
NC
NC		 68.7 a
42.9 b
0.0 c
31.0 d
-1037.7 e
77.8 f
21.0 g
NC
NC
NC		  
NC
NC
NC
NC
NC		 65.2 a
41.0 b
0.0 c
30.1 d
-635.0 e
NC
NC
NC
NC
NC		    
MP3         46.0 a
38.6 b
0.0 c
30.8 d
-85.6 e
56.9 f
18.5 g 		  NC
NC
NC		                      
MP3=FULL         46.3 a
39.1 b
0.0 c
31.1 d
1803.0 e
57.1 f
18.9 g 		  59.5 a
38.1 b
0.0 c
31.5 d
2181.9 e
69.6 f
20.9 g 		                     
MP4  
NC
NC
NC		    
NC
NC		            
NC
NC
NC
NC		  
NC
NC		      
MP4=FULL  
NC
NC		    
NC
NC		      
NC
NC		      
NC
NC		          
B2PLYP
NC
NC
NC
NC
NC
NC
NC
NC		 32.0 a
34.9 b
0.0 c
27.7 d
358.7 e
44.6 f
15.1 g
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		  
NC
NC
NC
NC		 47.4 a
32.7 b
0.0 c
26.4 d
874.0 e
60.8 f
15.4 g
NC
NC
NC
NC
NC		    
B2PLYP=FULL
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		  
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		    
Configuration interaction CID  
NC
NC
NC
NC
NC
NC		 39.2 a
35.5 b
0.0 c
-2278.8 e
52.4 f
17.1 g 		   
NC
NC		                    
CISD  
NC
NC
NC
NC
NC
NC		 38.8 a
35.8 b
0.0 c
29.6 d
51.8 f
17.2 g 		   
NC
NC		                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   42.0 a
43.8 b
0.0 c
30.8 d
-4316.2 e
44.7 f
18.0 g
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		  
NC
NC
NC
NC
NC		  
NC
NC		      
QCISD(T)        
NC
NC		            
NC
NC
NC
NC		          
Coupled Cluster CCD  
NC
NC
NC
NC
NC
NC
NC
NC
NC		 43.8 a
37.6 b
0.0 c
30.3 d
1293.9 e
55.3 f
18.1 g
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		  
NC
NC
NC
NC
NC		  
NC
NC		      
CCSD        
NC
NC
NC		        
NC
NC
NC		  
NC
NC
NC
NC		          
CCSD=FULL        
NC
NC
NC		        
NC
NC		  
NC
NC
NC
NC		          
CCSD(T)        
NC
NC		              
NC
NC		          
CCSD(T)=FULL        
NC
NC		            
NC
NC		            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 48.3 a
28.2 b
0.0 c
27.3 d
NC
61.8 f
17.3 g 		30.1 a
25.5 b
0.0 c
24.2 d
NC
46.0 f
15.3 g 		48.2 a
29.2 b
0.0 c
28.5 d
NC
64.2 f
16.3 g 		30.3 a
26.1 b
0.0 c
25.2 d
NC
49.1 f
14.2 g 		49.5 a
28.6 b
0.0 c
27.2 d
-3934.5 e
63.0 f
15.0 g 		49.9 a
28.8 b
0.0 c
27.3 d
-3929.3 e
63.4 f
15.1 g 		    38.4 a
24.2 b
0.0 c
24.0 d
-3485.7 e
57.3 f
12.7 g
density functional B1B95 49.3 a
0.0 c
26.1 d
55.6 f
16.7 g 		37.1 a
0.0 c
22.9 d
46.7 f
15.2 g 		             
B3LYP 43.6 a
31.3 b
0.0 c
26.6 d
NC
51.8 f
16.8 g 		32.3 a
28.8 b
0.0 c
23.5 d
NC
42.5 f
15.2 g 		40.0 a
32.6 b
0.0 c
28.4 d
NC
53.5 f
15.7 g 		29.8 a
29.7 b
0.0 c
25.1 d
NC
45.5 f
13.9 g 		44.4 a
34.0 b
0.0 c
27.9 d
7722.0 e
53.2 f
15.0 g 		44.2 a
34.0 b
0.0 c
28.0 d
7793.8 e
53.1 f
15.0 g 		    40.6 a
27.0 b
0.0 c
23.8 d
9273.0 e
56.6 f
12.6 g
PBEPBE                 46.1 a
29.0 b
0.0 c
23.6 d
59.8 f
12.9 g
Moller Plesset perturbation MP2 67.4 a
42.9 b
0.0 c
34.8 d
NC
72.0 f
26.3 g 		55.6 a
42.2 b
0.0 c
32.6 d
NC
63.0 f
25.2 g 		70.0 a
47.9 b
0.0 c
38.0 d
NC
75.3 f
27.5 g 		60.0 a
47.7 b
0.0 c
36.1 d
NC
67.9 f
26.3 g 		68.4 a
44.6 b
0.0 c
34.4 d
-2387.5 e
71.5 f
24.0 g 		69.0 a
45.0 b
0.0 c
34.7 d
-2367.5 e
72.0 f
24.2 g 		    65.0 a
38.0 b
0.0 c
29.2 d
-659.5 e
73.5 f
21.0 g
Single point energy calculations (select basis sets)
cc-pVDZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* NC
NC
NC		    
MP2FC// B3LYP/6-31G* NC
NC
NC		    
MP2FC// MP2FC/6-31G*   NC
NC
NC		 NC
NC
NC
NC
MP4// HF/6-31G* NC
NC
NC		    
Coupled Cluster CCSD// HF/6-31G* NC
NC
NC		    
CCSD(T)// HF/6-31G* NC
NC
NC		    
CCSD// MP2FC/6-31G*     NC
NC
NC
NC
CCSD(T)// MP2FC/6-31G*     NC
NC
NC
NC
NC = not calculated
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.

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.