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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.A.4. (XIV.F.)

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

Isomers of C2H6N+

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C2H5NH+ 9000909 Protonated Aziridine   sketch of Protonated Aziridine
b C2H6N+ 9000916 aziridine, protonated   sketch of aziridine, protonated
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G2 0.0 a
0.0 b
G3 0.0 a
0.0 b
G3B3 0.0 a
-0.0 b
CBS-Q 0.0 a
0.0 b
Methods with standard basis sets
3-21G* 6-31G* cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF   0.0 a
-0.0 b 		     
density functional B3LYP   0.0 a
0.0 b 		  0.0 a
-0.0 b 		 
M06-2X 0.0 a
-0.0 b 		       
TPSSh   0.0 a
-0.0 b 		0.0 a
0.0 b 		   
wB97X-D         0.0 a
-0.0 b
3-21G* 6-31G* cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2   0.0 a
0.0 b 		  0.0 a
-0.0 b 		 
Coupled Cluster CCSD       0.0 a
-0.0 b 		 
3-21G* 6-31G* cc-pVDZ cc-pVTZ aug-cc-pVTZ
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.