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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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 0K enthalpies (kJ mol-1)

Isomers of C3H10N+

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C3H7NH3+ 9000910 n-propylamine, protonated   sketch of n-propylamine, protonated
b (CH3)3NH+ 145384538 protonated trimethyl amine   sketch of protonated trimethyl amine
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G2 0.0 a
8.3 b
G3 0.0 a
11.5 b
G3B3 0.0 a
11.7 b
G4 0.0 a
11.6 b
CBS-Q 0.0 a
13.0 b
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 daug-cc-pVTZ
hartree fock HF 0.0 a
-17.6 b 		0.0 a
5.8 b 		0.0 a
5.8 b 		0.0 a
22.0 b 		0.0 a
5.4 b 		0.0 a
14.8 b 		0.0 a
15.3 b 		0.0 a
10.0 b 		0.0 a
14.1 b 		0.0 a
12.2 b 		  0.0 a
14.2 b 		0.0 a
15.2 b 		0.0 a
15.1 b 		0.0 a
18.3 b 		0.0 a
15.2 b 		0.0 a
15.2 b
density functional LSDA 0.0 a
-11.8 b 		0.0 a
14.7 b 		0.0 a
14.7 b 		0.0 a
21.2 b 		0.0 a
8.9 b 		0.0 a
17.1 b 		0.0 a
18.7 b 		0.0 a
18.3 b 		0.0 a
21.8 b 		0.0 a
14.7 b 		  0.0 a
21.9 b 		0.0 a
19.7 b 		0.0 a
21.9 b 		0.0 a
22.4 b 		0.0 a
22.0 b 		 
BLYP 0.0 a
-22.9 b 		0.0 a
4.9 b 		0.0 a
4.9 b 		0.0 a
13.3 b 		0.0 a
2.6 b 		0.0 a
10.9 b 		0.0 a
13.0 b 		0.0 a
13.2 b 		0.0 a
16.5 b 		0.0 a
8.8 b 		  0.0 a
16.6 b 		0.0 a
14.7 b 		0.0 a
16.9 b 		0.0 a
19.6 b 		0.0 a
17.0 b 		 
B1B95 0.0 a
-11.7 b 		0.0 a
10.7 b 		0.0 a
10.7 b 		0.0 a
22.0 b 		0.0 a
9.9 b 		0.0 a
9.9 b 		0.0 a
20.0 b 		0.0 a
17.1 b 		0.0 a
21.0 b 		0.0 a
16.9 b 		  0.0 a
21.1 b 		0.0 a
21.4 b 		0.0 a
21.3 b 		0.0 a
24.6 b 		0.0 a
21.2 b 		 
B3LYP 0.0 a
-19.4 b 		0.0 a
7.1 b 		0.0 a
7.1 b 		0.0 a
16.9 b 		0.0 a
4.7 b 		0.0 a
13.3 b 		0.0 a
15.0 b 		0.0 a
13.8 b 		0.0 a
17.3 b 		0.0 a
11.1 b 		  0.0 a
17.4 b 		0.0 a
16.4 b 		0.0 a
17.8 b 		0.0 a
20.4 b 		0.0 a
17.9 b 		 
B3LYPultrafine   0.0 a
7.3 b 		    0.0 a
4.7 b 		0.0 a
13.3 b 		0.0 a
15.0 b 		0.0 a
13.8 b 		      0.0 a
17.4 b 		0.0 a
16.4 b 		0.0 a
17.8 b 		0.0 a
20.5 b 		0.0 a
17.9 b 		 
B3PW91 0.0 a
-11.7 b 		0.0 a
14.4 b 		0.0 a
14.4 b 		0.0 a
22.8 b 		0.0 a
10.7 b 		0.0 a
19.6 b 		0.0 a
20.8 b 		0.0 a
18.5 b 		0.0 a
22.4 b 		0.0 a
17.8 b 		  0.0 a
23.0 b 		0.0 a
21.5 b 		0.0 a
23.4 b 		0.0 a
25.0 b 		0.0 a
23.5 b 		 
mPW1PW91 0.0 a
-11.2 b 		0.0 a
14.1 b 		0.0 a
14.1 b 		0.0 a
23.1 b 		0.0 a
10.7 b 		0.0 a
19.7 b 		0.0 a
21.0 b 		0.0 a
18.4 b 		0.0 a
22.4 b 		0.0 a
18.0 b 		  0.0 a
23.3 b 		0.0 a
21.6 b 		0.0 a
23.5 b 		0.0 a
25.0 b 		0.0 a
23.6 b 		 
M06-2X 0.0 a
-24.9 b 		0.0 a
0.3 b 		0.0 a
0.3 b 		0.0 a
13.2 b 		0.0 a
0.9 b 		0.0 a
8.8 b 		0.0 a
10.0 b 		0.0 a
6.8 b 		0.0 a
10.0 b 		0.0 a
6.9 b 		  0.0 a
10.1 b 		0.0 a
10.8 b 		0.0 a
10.7 b 		0.0 a
14.4 b 		0.0 a
10.8 b 		 
PBEPBE 0.0 a
-13.6 b 		0.0 a
12.4 b 		0.0 a
12.4 b 		0.0 a
20.8 b 		0.0 a
9.8 b 		0.0 a
18.6 b 		0.0 a
20.4 b 		0.0 a
19.3 b 		0.0 a
22.9 b 		0.0 a
16.8 b 		  0.0 a
23.4 b 		0.0 a
21.4 b 		0.0 a
23.7 b 		0.0 a
25.3 b 		0.0 a
23.7 b 		 
PBEPBEultrafine   0.0 a
12.7 b 		    0.0 a
9.9 b 		0.0 a
18.6 b 		0.0 a
20.4 b 		0.0 a
19.3 b 		      0.0 a
23.4 b 		0.0 a
21.5 b 		0.0 a
23.7 b 		0.0 a
25.4 b 		0.0 a
23.8 b 		 
PBE1PBE 0.0 a
-11.0 b 		0.0 a
13.9 b 		0.0 a
13.9 b 		0.0 a
23.9 b 		0.0 a
11.4 b 		0.0 a
11.4 b 		0.0 a
21.8 b 		0.0 a
19.0 b 		0.0 a
23.0 b 		0.0 a
18.6 b 		  0.0 a
23.6 b 		0.0 a
22.3 b 		0.0 a
24.0 b 		0.0 a
25.7 b 		0.0 a
24.0 b 		 
HSEh1PBE 0.0 a
-11.7 b 		0.0 a
13.9 b 		0.0 a
13.9 b 		0.0 a
23.4 b 		0.0 a
10.8 b 		0.0 a
19.8 b 		0.0 a
21.1 b 		0.0 a
18.5 b 		0.0 a
22.4 b 		0.0 a
17.9 b 		  0.0 a
23.1 b 		0.0 a
21.8 b 		0.0 a
23.3 b 		0.0 a
25.2 b 		0.0 a
23.3 b 		 
TPSSh 0.0 a
-23.4 b 		0.0 a
3.1 b 		0.0 a
3.1 b 		0.0 a
10.9 b 		0.0 a
-0.9 b 		0.0 a
7.6 b 		0.0 a
9.0 b 		0.0 a
6.7 b 		0.0 a
10.7 b 		0.0 a
5.5 b 		  0.0 a
11.7 b 		0.0 a
9.4 b 		0.0 a
11.6 b 		0.0 a
12.8 b 		0.0 a
11.9 b 		 
wB97X-D 0.0 a
-17.3 b 		0.0 a
11.4 b 		0.0 a
11.4 b 		0.0 a
18.5 b 		0.0 a
6.0 b 		0.0 a
14.4 b 		0.0 a
15.6 b 		0.0 a
13.1 b 		0.0 a
16.9 b 		0.0 a
12.9 b 		  0.0 a
17.8 b 		0.0 a
16.3 b 		0.0 a
17.3 b 		0.0 a
19.7 b 		0.0 a
17.5 b 		 
B97D3 0.0 a
-20.1 b 		0.0 a
5.6 b 		0.0 a
5.6 b 		0.0 a
12.8 b 		0.0 a
2.0 b 		0.0 a
10.7 b 		0.0 a
12.5 b 		0.0 a
11.1 b 		0.0 a
14.9 b 		0.0 a
9.2 b 		0.0 a
13.8 b 		0.0 a
16.0 b 		0.0 a
13.4 b 		0.0 a
15.6 b 		0.0 a
17.3 b 		0.0 a
15.8 b 		 
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
-27.8 b 		0.0 a
9.1 b 		0.0 a
9.1 b 		0.0 a
19.5 b 		0.0 a
7.3 b 		0.0 a
12.8 b 		0.0 a
12.7 b 		0.0 a
14.9 b 		0.0 a
16.9 b 		0.0 a
11.5 b 		  0.0 a
11.6 b 		0.0 a
16.7 b 		0.0 a
16.2 b 		0.0 a
17.1 b 		0.0 a
15.7 b 		 
MP2=FULL 0.0 a
-27.6 b 		0.0 a
9.1 b 		0.0 a
9.1 b 		0.0 a
19.4 b 		0.0 a
7.1 b 		0.0 a
12.4 b 		0.0 a
12.1 b 		0.0 a
15.4 b 		0.0 a
17.3 b 		0.0 a
10.9 b 		  0.0 a
11.4 b 		0.0 a
16.2 b 		0.0 a
16.3 b 		0.0 a
16.4 b 		0.0 a
16.0 b 		 
MP3         0.0 a
9.6 b 		  0.0 a
13.7 b 		        0.0 a
11.4 b 		0.0 a
17.3 b 		0.0 a
17.5 b 		     
MP3=FULL   0.0 a
8.0 b 		0.0 a
8.0 b 		0.0 a
19.3 b 		0.0 a
9.3 b 		0.0 a
13.7 b 		0.0 a
13.0 b 		0.0 a
16.8 b 		0.0 a
17.5 b 		0.0 a
12.7 b 		  0.0 a
11.2 b 		0.0 a
16.7 b 		0.0 a
17.4 b 		0.0 a
17.2 b 		   
MP4   0.0 a
4.9 b 		    0.0 a
4.8 b 		      0.0 a
13.0 b 		    0.0 a
7.3 b 		0.0 a
12.6 b 		0.0 a
13.0 b 		0.0 a
12.2 b 		   
MP4=FULL   0.0 a
4.8 b 		    0.0 a
4.5 b 		      0.0 a
13.3 b 		      0.0 a
12.1 b 		       
B2PLYP 0.0 a
-22.5 b 		0.0 a
6.7 b 		0.0 a
6.7 b 		0.0 a
17.6 b 		0.0 a
4.9 b 		0.0 a
12.6 b 		0.0 a
13.7 b 		0.0 a
13.0 b 		0.0 a
16.3 b 		0.0 a
10.7 b 		  0.0 a
14.6 b 		0.0 a
16.0 b 		0.0 a
16.4 b 		0.0 a
18.8 b 		0.0 a
16.3 b 		 
B2PLYP=FULL 0.0 a
-22.5 b 		0.0 a
6.7 b 		0.0 a
6.7 b 		0.0 a
17.6 b 		0.0 a
4.8 b 		0.0 a
12.5 b 		0.0 a
13.5 b 		0.0 a
13.2 b 		0.0 a
16.4 b 		0.0 a
10.5 b 		  0.0 a
14.6 b 		0.0 a
15.8 b 		0.0 a
16.4 b 		0.0 a
18.6 b 		   
B2PLYP=FULLultrafine 0.0 a
-22.4 b 		0.0 a
6.8 b 		0.0 a
6.8 b 		0.0 a
17.6 b 		  0.0 a
12.5 b 		0.0 a
13.5 b 		0.0 a
13.2 b 		0.0 a
16.5 b 		0.0 a
10.6 b 		  0.0 a
14.6 b 		    0.0 a
18.6 b 		   
Configuration interaction CID   0.0 a
7.2 b 		0.0 a
7.2 b 		0.0 a
19.1 b 		0.0 a
6.8 b 		    0.0 a
13.0 b 		                 
CISD   0.0 a
6.4 b 		0.0 a
6.4 b 		0.0 a
18.4 b 		0.0 a
6.3 b 		    0.0 a
12.6 b 		                 
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
5.5 b 		    0.0 a
6.7 b 		0.0 a
11.1 b 		0.0 a
10.6 b 		  0.0 a
13.8 b 		0.0 a
9.9 b 		  0.0 a
8.5 b 		    0.0 a
14.4 b 		   
QCISD(T)         0.0 a
5.1 b 		    0.0 a
12.2 b 		      0.0 a
7.7 b 		0.0 a
12.9 b 		  0.0 a
13.6 b 		   
QCISD(T)=FULL             0.0 a
9.1 b 		          0.0 a
12.4 b 		       
Coupled Cluster CCD   0.0 a
6.8 b 		    0.0 a
7.9 b 		0.0 a
12.1 b 		0.0 a
11.6 b 		  0.0 a
14.5 b 		0.0 a
10.9 b 		  0.0 a
9.2 b 		    0.0 a
15.2 b 		   
CCSD         0.0 a
7.0 b 		        0.0 a
10.1 b 		  0.0 a
8.7 b 		0.0 a
14.0 b 		  0.0 a
14.7 b 		   
CCSD=FULL         0.0 a
6.8 b 		        0.0 a
9.4 b 		  0.0 a
8.6 b 		    0.0 a
13.9 b 		   
CCSD(T)           0.0 a
10.4 b 		  0.0 a
12.4 b 		        0.0 a
13.0 b 		  0.0 a
13.7 b 		   
CCSD(T)=FULL         0.0 a
5.0 b 		                       
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 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 0.0 a
19.6 b 		0.0 a
3.7 b 		0.0 a
24.1 b 		0.0 a
8.2 b 		0.0 a
24.0 b 		0.0 a
24.2 b 		    0.0 a
15.7 b
density functional B3LYP 0.0 a
13.6 b 		0.0 a
3.6 b 		0.0 a
18.7 b 		0.0 a
9.8 b 		0.0 a
17.5 b 		0.0 a
17.4 b 		    0.0 a
18.6 b
PBEPBE                 0.0 a
24.0 b
wB97X-D 0.0 a
14.8 b 		0.0 a
2.8 b 		0.0 a
19.3 b 		0.0 a
8.2 b 		0.0 a
19.9 b 		0.0 a
19.9 b 		     
Moller Plesset perturbation MP2 0.0 a
13.7 b 		0.0 a
6.2 b 		0.0 a
14.9 b 		0.0 a
8.2 b 		0.0 a
15.9 b 		0.0 a
15.9 b 		    0.0 a
16.1 b
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.