return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers

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

Isomers of HNO+

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a HNO+ 14332286 Nitrosyl hydride cation   sketch of Nitrosyl hydride cation
b NOH+ 35337598 nitric oxide O-protonated   sketch of nitric oxide O-protonated
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
63.6 b
G2MP2 0.0 a
62.5 b

Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     0.0 a
20.0 b
      0.0 a
20.7 b
     
density functional SVWN 0.0 a
59.9 b
  0.0 a
79.4 b
0.0 a
75.8 b
           
BLYP     0.0 a
70.4 b
             
B3LYP             0.0 a
66.7 b
     
B3LYPultrafine                   0.0 a
65.5 b
M06-2X   0.0 a
2011.9 b
0.0 a
59.2 b
             
PBE1PBE     0.0 a
65.0 b
             
HSEh1PBE 0.0 a
40.6 b
  0.0 a
64.8 b
0.0 a
60.5 b
        0.0 a
65.9 b
 
TPSSh     0.0 a
66.2 b
0.0 a
62.2 b
  0.0 a
65.7 b
    0.0 a
67.4 b
 
wB97X-D   0.0 a
41.2 b
0.0 a
63.1 b
0.0 a
58.9 b
0.0 a
64.8 b
  0.0 a
67.6 b
0.0 a
29.9 b
0.0 a
66.2 b
0.0 a
66.1 b
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     0.0 a
59.0 b
      0.0 a
93.9 b
     
MP2=FULL                   0.0 a
71.3 b
MP3=FULL     0.0 a
47.3 b
0.0 a
42.8 b
           
MP4                 0.0 a
57.7 b
 
B2PLYP     0.0 a
71.0 b
          0.0 a
72.5 b
 
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-31G(2df,p) TZVP 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 Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.