National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities
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IV.A.4. (XIV.F.)

Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of C2H4S

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2CHSH 917599 Ethenethiol   sketch of Ethenethiol
b CH3CHS 6851930 Thioacetaldehyde 0.0 sketch of Thioacetaldehyde
c C2H4S 420122 Thiirane 32.4 sketch of Thiirane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM3
0.0 b
3.4 c
MNDOd
0.0 b
22.1 c
composite G1 4.8 a
0.0 b
13.1 c
G2MP2 4.5 a
0.0 b
11.9 c
G2 4.8 a
0.0 b
12.7 c
G3 4.0 a
0.0 b
14.0 c
G3B3 3.0 a
0.0 b
13.6 c
G3MP2
0.0 b
14.3 c
G4 2.8 a
0.0 b
9.6 c
CBS-Q 3.5 a
0.0 b
12.4 c
molecular mechanics MM3
0.0 b
58.9 c
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF -1.1 a
0.0 b
-42.8 c 		27.4 a
0.0 b
27.6 c 		13.5 a
0.0 b
33.8 c 		29.2 a
0.0 b
30.4 c 		20.0 a
0.0 b
15.7 c 		13.2 a
0.0 b
15.5 c 		7.6 a
0.0 b
16.3 c 		21.3 a
0.0 b
17.7 c 		9.1 a
0.0 b
16.5 c 		10.9 a
0.0 b
13.4 c 		3.4 a
0.0 b
15.3 c 		1.4 a
0.0 b
13.8 c 		7.4 a
0.0 b
17.7 c 		2.5 a
0.0 b
13.3 c 		2.0 a
0.0 b
14.1 c 		8.5 a
0.0 b
17.2 c 		2.5 a
0.0 b
13.8 c 		NC
NC
0.0 b
13.7 c
0.0 b
17.3 c
0.0 b
13.8 c
density functional LSDA
0.0 b
-42.5 c
0.0 b
13.8 c
0.0 b
9.1 c
0.0 b
13.4 c
0.0 b
-7.3 c
0.0 b
-7.1 c
0.0 b
-6.3 c
0.0 b
-3.2 c
0.0 b
-4.1 c
0.0 b
-12.2 c 		   
0.0 b
-6.7 c
0.0 b
-10.8 c 		 
0.0 b
-9.1 c 		   
0.0 b
-11.2 c 		   
BLYP 3.1 a
0.0 b
-15.1 c 		32.6 a
0.0 b
29.1 c 		22.2 a
0.0 b
33.9 c 		32.4 a
0.0 b
31.3 c 		24.0 a
0.0 b
20.9 c 		19.0 a
0.0 b
20.9 c 		14.0 a
0.0 b
22.0 c 		24.0 a
0.0 b
24.6 c 		14.1 a
0.0 b
23.5 c 		13.2 a
0.0 b
17.9 c 		4.4 a
0.0 b
19.1 c 		6.9 a
0.0 b
22.2 c 		8.9 a
0.0 b
21.3 c 		4.7 a
0.0 b
18.5 c 		  7.5 a
0.0 b
18.8 c 		4.4 a
0.0 b
18.6 c 		 
0.0 b
18.7 c
0.0 b
18.8 c
0.0 b
18.6 c
B1B95 5.1 a
0.0 b
-30.4 c 		-264.2 a
0.0 b
14.3 c 		21.1 a
0.0 b
12.7 c 		35.3 a
0.0 b
14.0 c 		21.9 a
0.0 b
-5.7 c 		38.3 a
0.0 b
-4.8 c 		14.1 a
0.0 b
-4.1 c 		39.8 a
0.0 b
-3.2 c 		12.1 a
0.0 b
-6.1 c 		11.0 a
0.0 b
-11.5 c 		3.6 a
0.0 b
-9.6 c 		5.2 a
0.0 b
-5.3 c 		9.9 a
0.0 b
-4.1 c 		3.5 a
0.0 b
-10.5 c 		  7.4 a
0.0 b
-7.3 c 		3.3 a
0.0 b
-10.4 c 		 
0.0 b
-10.6 c 		 
0.0 b
B3LYP 4.6 a
0.0 b
-24.7 c 		32.8 a
0.0 b
25.8 c 		20.8 a
0.0 b
29.0 c 		32.8 a
0.0 b
27.4 c 		23.5 a
0.0 b
14.3 c 		18.0 a
0.0 b
14.2 c 		13.1 a
0.0 b
15.1 c 		23.5 a
0.0 b
17.8 c 		12.9 a
0.0 b
16.7 c 		12.6 a
0.0 b
11.3 c 		4.0 a
0.0 b
12.6 c 		5.9 a
0.0 b
15.3 c 		8.8 a
0.0 b
15.0 c 		4.1 a
0.0 b
11.9 c 		NC
NC		 7.5 a
0.0 b
13.1 c 		3.8 a
0.0 b
12.0 c 		NC
NC
0.0 b
12.0 c
0.0 b
13.1 c
0.0 b
12.0 c
B3LYPultrafine   32.7 a
0.0 b
25.8 c 		    23.5 a
0.0 b
14.3 c 		18.0 a
0.0 b
14.2 c 		13.1 a
0.0 b
15.1 c 		23.5 a
0.0 b
17.8 c 		  12.6 a
0.0 b
11.3 c 		4.0 a
0.0 b
12.6 c 		5.9 a
0.0 b
15.3 c 		8.8 a
0.0 b
15.0 c 		4.1 a
0.0 b
11.9 c 		  7.5 a
0.0 b
13.1 c 		3.9 a
0.0 b
12.0 c 		 
0.0 b
12.0 c
0.0 b
13.1 c
0.0 b
12.0 c
B3PW91 6.1 a
0.0 b
-32.4 c 		34.5 a
0.0 b
17.6 c 		21.5 a
0.0 b
17.4 c 		33.4 a
0.0 b
18.2 c 		23.2 a
0.0 b
0.9 c 		17.6 a
0.0 b
1.0 c 		13.1 a
0.0 b
1.5 c 		22.5 a
0.0 b
3.9 c 		12.1 a
0.0 b
2.9 c 		11.9 a
0.0 b
-3.0 c 		4.0 a
0.0 b
-2.0 c 		5.9 a
0.0 b
1.5 c 		9.3 a
0.0 b
2.1 c 		4.1 a
0.0 b
-2.5 c 		  8.0 a
0.0 b
-0.3 c 		3.9 a
0.0 b
-2.5 c 		 
0.0 b
-2.6 c
0.0 b
-0.2 c
0.0 b
-2.5 c
mPW1PW91 6.1 a
0.0 b
-36.1 c 		31.5 a
0.0 b
15.6 c 		21.5 a
0.0 b
14.9 c 		33.7 a
0.0 b
16.1 c 		19.9 a
0.0 b
-2.0 c 		14.1 a
0.0 b
-2.0 c 		9.5 a
0.0 b
-1.4 c 		19.4 a
0.0 b
1.0 c 		12.2 a
0.0 b
0.0 c 		11.9 a
0.0 b
-6.0 c 		4.1 a
0.0 b
-4.8 c 		5.7 a
0.0 b
-1.5 c 		5.9 a
0.0 b
-0.7 c 		0.7 a
0.0 b
-5.5 c 		  8.2 a
0.0 b
-3.0 c 		3.9 a
0.0 b
-5.4 c 		 
0.0 b
-5.6 c
0.0 b
-2.8 c
0.0 b
-5.4 c
M06-2X 3.5 a
0.0 b
-43.1 c 		29.8 a
0.0 b
14.3 c 		17.4 a
0.0 b
11.6 c 		29.9 a
0.0 b
13.5 c 		20.7 a
0.0 b
-6.6 c 		15.4 a
0.0 b
-6.7 c 		11.1 a
0.0 b
-6.1 c 		21.5 a
0.0 b
-4.5 c 		11.3 a
0.0 b
-5.5 c 		10.2 a
0.0 b
-11.2 c 		  4.9 a
0.0 b
-6.5 c 		6.8 a
0.0 b
-7.1 c 		2.6 a
0.0 b
-10.6 c 		  5.6 a
0.0 b
-9.0 c 		2.5 a
0.0 b
-10.3 c 		 
0.0 b
-10.6 c
0.0 b
-8.9 c
0.0 b
-10.2 c
PBEPBE 4.1 a
0.0 b
-28.0 c 		35.4 a
0.0 b
18.6 c 		23.2 a
0.0 b
18.2 c 		33.9 a
0.0 b
19.8 c 		24.0 a
0.0 b
3.1 c 		18.6 a
0.0 b
3.1 c 		14.1 a
0.0 b
4.1 c 		23.7 a
0.0 b
6.3 c 		13.7 a
0.0 b
5.4 c 		12.3 a
0.0 b
-1.8 c 		4.2 a
0.0 b
-0.6 c 		6.8 a
0.0 b
4.0 c 		9.1 a
0.0 b
3.6 c 		4.4 a
0.0 b
-1.1 c 		  7.6 a
0.0 b
0.9 c 		4.1 a
0.0 b
-1.0 c 		 
0.0 b
-1.3 c
0.0 b
1.0 c
0.0 b
-1.0 c
PBEPBEultrafine   35.4 a
0.0 b
18.6 c 		    23.9 a
0.0 b
3.1 c 		18.6 a
0.0 b
3.1 c 		14.1 a
0.0 b
4.1 c 		23.7 a
0.0 b
6.3 c 		  12.2 a
0.0 b
-1.8 c 		4.2 a
0.0 b
-0.6 c 		6.7 a
0.0 b
4.0 c 		9.0 a
0.0 b
3.6 c 		4.4 a
0.0 b
-1.1 c 		  7.5 a
0.0 b
0.9 c 		4.0 a
0.0 b
-1.0 c 		 
0.0 b
-1.3 c
0.0 b
1.0 c
0.0 b
-1.0 c
PBE1PBE 5.8 a
0.0 b
-38.4 c 		21.6 a
0.0 b
13.1 c 		21.6 a
0.0 b
13.1 c 		33.9 a
0.0 b
15.1 c 		23.3 a
0.0 b
-4.0 c 		23.3 a
0.0 b
-4.0 c 		12.9 a
0.0 b
-3.3 c 		23.1 a
0.0 b
-1.1 c 		12.4 a
0.0 b
-2.1 c 		11.9 a
0.0 b
-8.5 c 		4.1 a
0.0 b
-7.3 c 		5.6 a
0.0 b
-3.6 c 		9.1 a
0.0 b
-2.9 c 		4.0 a
0.0 b
-7.9 c 		  7.9 a
0.0 b
-5.2 c 		3.7 a
0.0 b
-7.9 c 		 
0.0 b
-8.1 c
0.0 b
-5.1 c
0.0 b
-7.9 c
HSEh1PBE 5.6 a
0.0 b
-37.1 c 		34.9 a
0.0 b
16.1 c 		21.4 a
0.0 b
14.8 c 		33.8 a
0.0 b
16.5 c 		23.4 a
0.0 b
-2.4 c 		17.6 a
0.0 b
-2.4 c 		12.9 a
0.0 b
-1.7 c 		23.0 a
0.0 b
0.6 c 		12.4 a
0.0 b
-0.4 c 		11.9 a
0.0 b
-6.9 c 		3.9 a
0.0 b
-5.7 c 		5.6 a
0.0 b
-1.9 c 		9.0 a
0.0 b
-1.4 c 		3.9 a
0.0 b
-6.2 c 		  7.8 a
0.0 b
-3.8 c 		3.6 a
0.0 b
-6.2 c 		 
0.0 b
-6.4 c
0.0 b
-3.7 c
0.0 b
-6.2 c
TPSSh 4.3 a
0.0 b
-33.1 c 		34.4 a
0.0 b
13.5 c 		21.6 a
0.0 b
14.5 c 		33.0 a
0.0 b
14.0 c 		23.5 a
0.0 b
-2.5 c 		18.0 a
0.0 b
-2.5 c 		13.3 a
0.0 b
-1.9 c 		22.2 a
0.0 b
0.4 c 		12.4 a
0.0 b
-0.6 c 		12.5 a
0.0 b
-6.7 c 		4.5 a
0.0 b
-5.6 c 		6.0 a
0.0 b
-2.0 c 		9.7 a
0.0 b
-1.7 c 		4.5 a
0.0 b
-6.1 c 		NC
NC		 8.4 a
0.0 b
-4.4 c 		4.3 a
0.0 b
-6.1 c 		NC
NC
0.0 b
-6.1 c
0.0 b
-4.2 c
0.0 b
-6.0 c
wB97X-D 7.6 a
0.0 b
-35.4 c 		32.5 a
0.0 b
17.6 c 		19.4 a
0.0 b
17.9 c 		32.2 a
0.0 b
18.1 c 		22.4 a
0.0 b
1.9 c 		16.7 a
0.0 b
2.0 c 		12.3 a
0.0 b
2.7 c 		22.1 a
0.0 b
5.3 c 		11.7 a
0.0 b
4.4 c 		11.9 a
0.0 b
-1.0 c 		4.4 a
0.0 b
0.7 c 		5.5 a
0.0 b
2.5 c 		-30.7 a
0.0 b
2.7 c 		4.1 a
0.0 b
-0.5 c 		NC
NC		 8.5 a
0.0 b
2.4 c 		4.2 a
0.0 b
-0.3 c 		NC
NC
0.0 b
-0.5 c
0.0 b
2.4 c
0.0 b
-0.3 c
B97D3 3.9 a
0.0 b
-14.4 c 		32.5 a
0.0 b
29.5 c 		21.1 a
0.0 b
32.1 c 		31.2 a
0.0 b
30.5 c 		22.3 a
0.0 b
16.0 c 		17.2 a
0.0 b
16.0 c 		12.8 a
0.0 b
16.9 c 		22.8 a
0.0 b
19.6 c 		12.8 a
0.0 b
18.3 c 		11.5 a
0.0 b
11.9 c 		3.9 a
0.0 b
13.1 c 		5.8 a
0.0 b
17.0 c 		8.4 a
0.0 b
16.1 c 		4.1 a
0.0 b
12.7 c 		NC
NC		 7.3 a
0.0 b
13.7 c 		3.9 a
0.0 b
12.7 c 		NC
NC
0.0 b
12.6 c
0.0 b
13.8 c 		 
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 28.0 a
0.0 b
9.2 c 		42.6 a
0.0 b
36.3 c 		25.1 a
0.0 b
36.1 c 		44.0 a
0.0 b
37.8 c 		33.5 a
0.0 b
7.5 c 		24.7 a
0.0 b
7.3 c 		  a 37.0 a
0.0 b
5.7 c 		16.7 a
0.0 b
3.1 c 		20.3 a
0.0 b
-4.9 c 		10.8 a
0.0 b
-3.3 c 		11.8 a
0.0 b
5.2 c 		16.3 a
0.0 b
7.4 c 		9.0 a
0.0 b
-4.8 c 		NC
NC		 14.6 a
0.0 b
4.6 c 		8.4 a
0.0 b
-5.7 c 		NC
NC
0.0 b
-4.8 c
0.0 b
4.5 c
0.0 b
-5.5 c
MP2=FULL 27.7 a
0.0 b
9.1 c 		42.5 a
0.0 b
36.1 c 		25.2 a
0.0 b
35.9 c 		43.9 a
0.0 b
37.7 c 		33.6 a
0.0 b
7.3 c 		24.4 a
0.0 b
6.9 c 		18.8 a
0.0 b
7.7 c 		37.1 a
0.0 b
5.1 c 		16.6 a
0.0 b
2.5 c 		22.9 a
0.0 b
-6.3 c 		11.1 a
0.0 b
-4.5 c 		11.2 a
0.0 b
4.0 c 		15.7 a
0.0 b
7.3 c 		7.1 a
0.0 b
-7.8 c 		NC
NC		 13.9 a
0.0 b
3.1 c 		6.7 a
0.0 b
-9.1 c 		NC
NC
0.0 b
-8.0 c
0.0 b
3.4 c
0.0 b
-8.4 c
MP3         24.8 a
0.0 b
7.7 c 		  -1.9 a
0.0 b
7.3 c 		      6.3 a
0.0 b
1.9 c 		4.9 a
0.0 b
5.6 c 		8.6 a
0.0 b
9.4 c 		3.1 a
0.0 b
-0.0 c 		       
0.0 b
0.2 c
0.0 b
7.8 c 		 
MP3=FULL   28.8 a
0.0 b
27.9 c 		17.1 a
0.0 b
32.5 c 		29.6 a
0.0 b
28.7 c 		24.7 a
0.0 b
7.5 c 		16.4 a
0.0 b
7.1 c 		11.9 a
0.0 b
8.2 c 		29.3 a
0.0 b
6.3 c 		9.3 a
0.0 b
3.6 c 		16.1 a
0.0 b
-1.7 c 		6.0 a
0.0 b
1.0 c 		4.1 a
0.0 b
4.5 c 		7.9 a
0.0 b
9.3 c 		1.0 a
0.0 b
-2.9 c 		  7.1 a
0.0 b
6.4 c 		1.0 a
0.0 b
-4.2 c 		 
0.0 b
-2.7 c
0.0 b
6.7 c
  c
MP4   39.1 a
0.0 b
38.9 c 		    32.6 a
0.0 b
17.7 c 		      18.2 a
0.0 b
13.3 c 		  12.9 a
0.0 b
7.1 c 		13.0 a
0.0 b
14.3 c 		16.9 a
0.0 b
18.1 c 		10.1 a
0.0 b
5.6 c 		  14.2 a
0.0 b
14.4 c 		9.8 a
0.0 b
4.2 c 		 
0.0 b
5.6 c
0.0 b
13.7 c
0.0 b
-2.4 c
MP4=FULL   39.1 a
0.0 b
38.8 c 		    32.7 a
0.0 b
17.5 c 		      18.2 a
0.0 b
12.8 c 		  12.8 a
0.0 b
6.0 c 		  16.3 a
0.0 b
18.0 c 		8.2 a
0.0 b
2.7 c 		  14.6 a
0.0 b
12.5 c 		8.1 a
0.0 b
0.9 c 		 
0.0 b
2.4 c
0.0 b
12.7 c 		 
B2PLYP 14.7 a
0.0 b
-12.7 c 		38.5 a
0.0 b
31.3 c 		23.2 a
0.0 b
33.2 c 		39.3 a
0.0 b
33.3 c 		28.4 a
0.0 b
14.3 c 		21.8 a
0.0 b
14.2 c 		16.6 a
0.0 b
15.0 c 		29.9 a
0.0 b
16.0 c 		16.0 a
0.0 b
14.5 c 		16.5 a
0.0 b
8.1 c 		7.6 a
0.0 b
9.5 c 		9.5 a
0.0 b
13.9 c 		13.1 a
0.0 b
14.8 c 		7.2 a
0.0 b
8.5 c 		  11.5 a
0.0 b
12.5 c 		6.8 a
0.0 b
8.3 c 		 
0.0 b
8.6 c
0.0 b
12.5 c
0.0 b
8.4 c
B2PLYP=FULL 14.6 a
0.0 b
-12.8 c 		38.5 a
0.0 b
31.2 c 		23.2 a
0.0 b
33.2 c 		39.3 a
0.0 b
33.3 c 		28.4 a
0.0 b
14.2 c 		21.7 a
0.0 b
14.1 c 		16.5 a
0.0 b
14.9 c 		29.9 a
0.0 b
15.9 c 		16.0 a
0.0 b
14.3 c 		17.2 a
0.0 b
7.7 c 		7.7 a
0.0 b
9.2 c 		9.3 a
0.0 b
13.6 c 		12.9 a
0.0 b
14.8 c 		6.6 a
0.0 b
7.7 c 		  11.3 a
0.0 b
12.1 c 		6.3 a
0.0 b
7.4 c 		 
0.0 b
7.7 c
0.0 b
12.2 c
0.0 b
7.6 c
Configuration interaction CID   27.3 a
0.0 b
29.1 c 		15.7 a
0.0 b
31.9 c 		28.4 a
0.0 b
30.0 c 		23.7 a
0.0 b
7.4 c 		    27.6 a
0.0 b
7.0 c 		    5.9 a
0.0 b
1.3 c 		  8.9 a
0.0 b
9.1 c 		3.3 a
0.0 b
-0.4 c 		       
0.0 b
-0.2 c
0.0 b
7.3 c
NC
CISD   29.6 a
0.0 b
31.2 c 		16.2 a
0.0 b
33.5 c 		31.2 a
0.0 b
32.8 c 		24.7 a
0.0 b
9.5 c 		    28.8 a
0.0 b
8.9 c 		    6.5 a
0.0 b
2.4 c 		  9.9 a
0.0 b
10.7 c 		4.0 a
0.0 b
0.8 c 		       
0.0 b
1.0 c
0.0 b
8.5 c 		 
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   34.0 a
0.0 b
38.3 c 		15.9 a
0.0 b
39.5 c 		36.0 a
0.0 b
40.9 c 		28.2 a
0.0 b
16.5 c 		21.0 a
0.0 b
16.2 c 		16.8 a
0.0 b
17.1 c 		33.7 a
0.0 b
15.4 c 		15.1 a
0.0 b
13.0 c 		16.7 a
0.0 b
6.2 c 		9.6 a
0.0 b
8.0 c 		9.4 a
0.0 b
13.6 c 		13.1 a
0.0 b
17.3 c 		6.7 a
0.0 b
6.4 c 		  12.4 a
0.0 b
14.5 c 		6.4 a
0.0 b
5.3 c 		 
0.0 b
6.5 c
0.0 b
14.5 c 		 
QCISD(T)         28.7 a
0.0 b
17.6 c 		    34.3 a
0.0 b
16.2 c 		    10.1 a
0.0 b
8.1 c 		10.2 a
0.0 b
14.5 c 		14.1 a
0.0 b
18.7 c 		7.4 a
0.0 b
6.5 c 		  12.7 a
0.0 b
15.0 c 		6.9 a
0.0 b
5.3 c 		 
0.0 b
6.6 c
0.0 b
14.8 c
  c
QCISD(T)=FULL         28.6 a
0.0 b
17.3 c 		  16.7 a
0.0 b
18.0 c 		      9.9 a
0.0 b
7.1 c 		  13.4 a
0.0 b
18.6 c 		5.3 a
0.0 b
3.5 c 		  11.9 a
0.0 b
13.6 c 		5.0 a
0.0 b
1.8 c 		 
0.0 b
3.5 c
0.0 b 		 
Coupled Cluster CCD   26.1 a
0.0 b
31.6 c 		13.6 a
0.0 b
35.0 c 		27.0 a
0.0 b
32.4 c 		23.6 a
0.0 b
9.5 c 		16.2 a
0.0 b
9.1 c 		11.9 a
0.0 b
10.0 c 		28.7 a
0.0 b
8.4 c 		9.8 a
0.0 b
5.9 c 		13.4 a
0.0 b
1.0 c 		6.5 a
0.0 b
3.1 c 		4.6 a
0.0 b
7.3 c 		8.7 a
0.0 b
11.1 c 		3.3 a
0.0 b
1.2 c 		  8.1 a
0.0 b
9.2 c
0.0 b
0.4 c 		 
0.0 b
1.5 c
0.0 b
9.2 c 		 
CCSD         26.4 a
0.0 b
14.5 c 		19.2 a
0.0 b
14.1 c 		15.0 a
0.0 b
15.0 c 		32.0 a
0.0 b
13.5 c 		13.3 a
0.0 b
11.0 c 		15.4 a
0.0 b
4.7 c 		8.3 a
0.0 b
6.6 c 		7.7 a
0.0 b
11.8 c 		11.6 a
0.0 b
15.6 c 		5.5 a
0.0 b
5.0 c 		  10.8 a
0.0 b
13.1 c
0.0 b
4.0 c 		 
0.0 b
5.1 c
0.0 b
13.0 c 		 
CCSD=FULL         26.4 a
0.0 b
14.2 c 		        17.9 a
0.0 b
3.3 c 		7.9 a
0.0 b
5.5 c 		7.0 a
0.0 b
10.6 c
0.0 b
15.5 c
0.0 b
1.9 c 		  10.1 a
0.0 b
11.7 c
  c 		 
0.0 b
0.0 b
11.9 c 		 
CCSD(T)         28.4 a
0.0 b
17.2 c 		21.2 a
0.0 b
16.9 c 		17.0 a
0.0 b
17.9 c 		34.1 a
0.0 b
15.9 c 		15.2 a
0.0 b
13.5 c 		17.4 a
0.0 b
6.1 c 		10.0 a
0.0 b
7.8 c 		10.0 a
0.0 b
14.2 c 		13.8 a
0.0 b
18.4 c 		7.2 a
0.0 b
6.3 c
NC		 12.5 a
0.0 b
14.8 c 		6.7 a
0.0 b
5.0 c 		 
0.0 b
6.3 c
0.0 b
14.6 c
  c
CCSD(T)=FULL         28.4 a
0.0 b
17.0 c 		          9.7 a
0.0 b
6.8 c 		9.2 a
0.0 b
13.0 c 		13.2 a
0.0 b
18.3 c 		5.1 a
0.0 b
3.3 c
NC		 11.7 a
0.0 b
13.4 c
0.0 b
1.7 c 		 
0.0 b
3.2 c
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ 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 40.4 a
0.0 b
31.6 c 		26.4 a
0.0 b
11.6 c 		30.5 a
0.0 b
28.1 c 		16.3 a
0.0 b
14.0 c 		29.8 a
0.0 b
38.9 c 		33.5 a
0.0 b
39.2 c 		    1.3 a
0.0 b
14.3 c
density functional BLYP                 3.6 a
0.0 b
19.1 c
B1B95
0.0 b
1.0 c
0.0 b
-14.2 c 		            2.4 a
0.0 b
-10.3 c
B3LYP 41.5 a
0.0 b
23.2 c 		29.0 a
0.0 b
9.4 c 		33.9 a
0.0 b
23.9 c 		20.3 a
0.0 b
13.0 c 		33.3 a
0.0 b
30.5 c 		36.1 a
0.0 b
32.9 c 		    3.1 a
0.0 b
12.4 c
B3LYPultrafine                 3.0 a
0.0 b
12.4 c
B3PW91                 3.0 a
0.0 b
-2.4 c
mPW1PW91                 3.0 a
0.0 b
-5.3 c
M06-2X                 1.9 a
0.0 b
-10.4 c
PBEPBE                 3.2 a
0.0 b
-1.0 c
PBEPBEultrafine                 3.2 a
0.0 b
-1.0 c
PBE1PBE                 2.9 a
0.0 b
-7.9 c
HSEh1PBE                 2.7 a
0.0 b
-6.1 c
TPSSh                 3.2 a
0.0 b
-5.9 c
wB97X-D
0.0 b
15.1 c
0.0 b
-4.1 c
0.0 b
14.8 c
0.0 b
-0.2 c
0.0 b
22.6 c 		36.7 a
0.0 b
24.4 c 		    3.2 a
0.0 b
-0.2 c
B97D3                 2.8 a
0.0 b
12.8 c
Moller Plesset perturbation MP2 49.0 a
0.0 b
33.9 c 		36.2 a
0.0 b
0.3 c 		41.3 a
0.0 b
31.1 c 		30.4 a
0.0 b
4.0 c 		37.8 a
0.0 b
44.0 c 		44.1 a
0.0 b
42.8 c 		    7.4 a
0.0 b
-4.7 c
MP2=FULL                 8.3 a
0.0 b
-6.3 c
MP3                 2.0 a
0.0 b
0.3 c
MP3=FULL                 2.3 a
0.0 b
-1.1 c
MP4                 8.6 a
0.0 b
5.6 c
MP4=FULL                 9.2 a
0.0 b
4.0 c
B2PLYP                 5.8 a
0.0 b
8.9 c
B2PLYP=FULL                 6.1 a
0.0 b
8.5 c
Configuration interaction CID                 2.2 a
0.0 b
0.0 c
CISD                 2.8 a
0.0 b
1.2 c
Quadratic configuration interaction QCISD                 5.4 a
0.0 b
6.6 c
QCISD(T)                 6.0 a
0.0 b
6.7 c
QCISD(T)=FULL                 6.4 a
0.0 b
5.1 c
Coupled Cluster CCD                 2.2 a
0.0 b
1.6 c
CCSD                 4.2 a
0.0 b
CCSD=FULL                
0.0 b
3.6 c
CCSD(T)                 5.8 a
0.0 b
6.4 c
CCSD(T)=FULL                 6.2 a
0.0 b
4.8 c
Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G*
NC
0.0 b
8.1 c
0.0 b
-4.4 c 		 
MP4// HF/6-31G*  
0.0 b
16.1 c 		   
MP4// MP2/6-31G*
NC		      
Coupled Cluster CCSD// HF/6-31G*
0.0 b
7.2 c
0.0 b
16.4 c
0.0 b
5.3 c
0.0 b
14.0 c
CCSD// B3LYP/6-31G*
0.0 b
7.3 c
0.0 b
15.8 c
0.0 b
5.2 c 		 
CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 b
6.1 c 		 
CCSD// MP2FC/6-31G*
NC
0.0 b
16.5 c
0.0 b
5.4 c
0.0 b
14.4 c
CCSD(T)// MP2FC/6-31G*  
0.0 b
19.2 c
0.0 b
6.9 c
0.0 b
16.3 c
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.