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

Isomers of ClNO2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a ClONO 65283989 chlorine nitrite   sketch of chlorine nitrite
b ClNO2 13444901 Nitryl chloride 0.0 sketch of Nitryl chloride
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 b
PM3
0.0 b
MNDOd
0.0 b
composite G1 73.7 a
0.0 b
G2MP2 71.2 a
0.0 b
G2 72.0 a
0.0 b
G3 73.0 a
0.0 b
G3B3 44.5 a
0.0 b
G3MP2
0.0 b
G4 41.7 a
0.0 b
CBS-Q 78.4 a
0.0 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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -144.5 a
0.0 b
-63.3 a
0.0 b
-71.6 a
0.0 b
-4.3 a
0.0 b

0.0 b
17.5 a
0.0 b
21.7 a
0.0 b
27.2 a
0.0 b
27.2 a
0.0 b
26.9 a
0.0 b

0.0 b
22.0 a
0.0 b
24.2 a
0.0 b
25.8 a
0.0 b
28.9 a
0.0 b
26.5 a
0.0 b

0.0 b
26.3 a
0.0 b
density functional LSDA -24.3 a
0.0 b

0.0 b
22.7 a
0.0 b
59.2 a
0.0 b
68.1 a
0.0 b
68.1 a
0.0 b
71.9 a
0.0 b
76.1 a
0.0 b
76.1 a
0.0 b
72.6 a
0.0 b
  NC 72.0 a
0.0 b
76.2 a
0.0 b
74.3 a
0.0 b
NC    
BLYP -47.0 a
0.0 b
8.6 a
0.0 b
-3.9 a
0.0 b
34.3 a
0.0 b
46.6 a
0.0 b
46.6 a
0.0 b
49.6 a
0.0 b
51.0 a
0.0 b
51.0 a
0.0 b
52.7 a
0.0 b
  NC 49.3 a
0.0 b
54.9 a
0.0 b
52.8 a
0.0 b
     
B1B95 -45.4 a
0.0 b
  12.9 a
0.0 b
74.2 a
0.0 b
56.8 a
0.0 b
76.4 a
0.0 b
79.8 a
0.0 b
89.8 a
0.0 b
89.8 a
0.0 b
79.9 a
0.0 b
  NC 83.5 a
0.0 b
62.1 a
0.0 b
63.5 a
0.0 b
61.5 a
0.0 b
   
B3LYP -55.9 a
0.0 b
5.6 a
0.0 b
-8.9 a
0.0 b
42.7 a
0.0 b
51.5 a
0.0 b
51.5 a
0.0 b
54.5 a
0.0 b
62.8 a
0.0 b
62.8 a
0.0 b
56.5 a
0.0 b

0.0 b
60.3 a
0.0 b
  a 58.0 a
0.0 b
58.3 a
0.0 b
57.5 a
0.0 b

0.0 b
 
B3LYPultrafine   NC     51.6 a
0.0 b
NC 54.6 a
0.0 b
NC       NC NC 58.0 a
0.0 b
NC 57.6 a
0.0 b
   
B3PW91 -44.4 a
0.0 b
14.2 a
0.0 b
-1.1 a
0.0 b
51.7 a
0.0 b
60.9 a
0.0 b
60.9 a
0.0 b
63.6 a
0.0 b
72.6 a
0.0 b
72.6 a
0.0 b
65.5 a
0.0 b
  NC 67.6 a
0.0 b
67.3 a
0.0 b
67.5 a
0.0 b
66.8 a
0.0 b
   
mPW1PW91 -48.3 a
0.0 b
6.7 a
0.0 b
-4.0 a
0.0 b
51.9 a
0.0 b
55.9 a
0.0 b
55.9 a
0.0 b
59.0 a
0.0 b
68.4 a
0.0 b
72.5 a
0.0 b
64.9 a
0.0 b
  NC 63.1 a
0.0 b
62.6 a
0.0 b
67.2 a
0.0 b
NC    
M06-2X NC NC -28.7 a
0.0 b
NC 41.9 a
0.0 b
NC NC NC NC 47.6 a
0.0 b
  NC NC 46.9 a
0.0 b
NC 47.0 a
0.0 b
   
PBEPBE -34.1 a
0.0 b
18.1 a
0.0 b
4.6 a
0.0 b
44.5 a
0.0 b
57.7 a
0.0 b
57.7 a
0.0 b
60.8 a
0.0 b
62.9 a
0.0 b
62.9 a
0.0 b
63.6 a
0.0 b
  NC 60.7 a
0.0 b
66.2 a
0.0 b
64.0 a
0.0 b
66.2 a
0.0 b
   
PBEPBEultrafine   NC     57.7 a
0.0 b
NC NC NC       NC NC NC NC NC    
PBE1PBE NC   NC NC 61.6 a
0.0 b
NC NC NC NC NC   NC NC NC NC NC    
HSEh1PBE NC 12.9 a
0.0 b
NC NC 61.5 a
0.0 b
NC 64.5 a
0.0 b
NC NC NC   NC NC 68.0 a
0.0 b
NC NC    
TPSSh   NC NC NC 52.2 a
0.0 b
NC 54.7 a
0.0 b
NC  
0.0 b
  NC NC 57.9 a
0.0 b
NC NC    
wB97X-D NC NC -8.0 a
0.0 b
NC 53.3 a
0.0 b
NC 56.1 a
0.0 b
NC 65.7 a
0.0 b
NC   62.6 a
0.0 b
-27.1 a
0.0 b
60.0 a
0.0 b
NC 59.8 a
0.0 b
   
B97D3  
0.0 b
   
0.0 b
 
0.0 b
 
0.0 b
  67.3 a
0.0 b

0.0 b
 
0.0 b
 
0.0 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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -49.1 a
0.0 b
7.2 a
0.0 b
-11.6 a
0.0 b
41.2 a
0.0 b
62.8 a
0.0 b
62.8 a
0.0 b
  a 86.8 a
0.0 b
86.8 a
0.0 b
74.1 a
0.0 b
  73.8 a
0.0 b
80.5 a
0.0 b

0.0 b
72.1 a
0.0 b
68.3 a
0.0 b
   
MP2=FULL NC 7.3 a
0.0 b
NC NC 63.6 a
0.0 b
63.6 a
0.0 b
65.6 a
0.0 b
88.1 a
0.0 b
88.1 a
0.0 b
76.8 a
0.0 b
  NC 81.1 a
0.0 b
76.7 a
0.0 b
72.6 a
0.0 b
74.9 a
0.0 b

0.0 b
 
ROMP2 NC   NC NC NC NC NC NC NC NC   NC NC NC NC      
MP3         35.3 a
0.0 b
    a         NC NC NC        
MP3=FULL   NC NC NC 36.1 a
0.0 b
NC 39.9 a
0.0 b
NC NC NC   NC NC NC        
MP4   NC     51.2 a
0.0 b
      NC     NC NC NC        
MP4=FULL   NC     NC       NC       NC NC        
B2PLYP NC NC NC NC 52.4 a
0.0 b
NC NC NC NC 58.8 a
0.0 b
  NC NC 58.4 a
0.0 b
NC
0.0 b
   
B2PLYP=FULL NC NC NC NC NC NC NC NC NC NC   NC NC NC NC NC    
Configuration interaction CID   NC NC NC 32.4 a
0.0 b
    NC                    
CISD   NC NC NC 31.7 a
0.0 b
    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   -32.9 a
0.0 b
NC NC 27.1 a
0.0 b
27.1 a
0.0 b
29.8 a
0.0 b
46.8 a
0.0 b
46.8 a
0.0 b
40.4 a
0.0 b
  NC NC 39.2 a
0.0 b
NC 38.0 a
0.0 b
   
QCISD(T)         NC     NC       NC NC NC NC NC    
QCISD(T)=FULL         NC   NC           NC NC NC NC    
Coupled Cluster CCD   NC NC NC 30.7 a
0.0 b
NC NC NC NC NC   NC NC NC NC NC    
CCSD         26.7 a
0.0 b
        40.0 a
0.0 b
  NC NC 39.0 a
0.0 b
NC 38.1 a
0.0 b
   
CCSD=FULL         27.5 a
0.0 b
        43.4 a
0.0 b
  NC NC 44.5 a
0.0 b
NC 44.4 a
0.0 b
   
CCSD(T)         34.4 a
0.0 b
NC   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 -0.5 a
0.0 b
19.2 a
0.0 b
-1.7 a
0.0 b
20.7 a
0.0 b
-4.9 a
0.0 b
-5.8 a
0.0 b
    25.5 a
0.0 b
density functional B1B95
0.0 b

0.0 b
             
B3LYP 37.3 a
0.0 b
43.7 a
0.0 b
36.3 a
0.0 b
45.4 a
0.0 b
42.0 a
0.0 b
41.2 a
0.0 b
    57.8 a
0.0 b
PBEPBE                 66.9 a
0.0 b
wB97X-D NC NC NC NC NC NC      
Moller Plesset perturbation MP2 34.8 a
0.0 b
55.4 a
0.0 b
38.2 a
0.0 b
56.9 a
0.0 b
35.6 a
0.0 b
33.5 a
0.0 b
    70.1 a
0.0 b

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2FC// HF/6-31G*
0.0 b

0.0 b

0.0 b

0.0 b
MP2FC// B3LYP/6-31G*  
0.0 b

0.0 b

0.0 b
MP2FC// MP2FC/6-31G*
0.0 b

0.0 b

0.0 b

0.0 b
MP4// HF/6-31G*
0.0 b

0.0 b

0.0 b
 
MP4// B3LYP/6-31G*  
0.0 b

0.0 b
 
MP4// MP2/6-31G*
0.0 b
 
0.0 b
 
Coupled Cluster CCSD// HF/6-31G*  
0.0 b

0.0 b
 
CCSD(T)// HF/6-31G*  
0.0 b

0.0 b
 
CCSD// B3LYP/6-31G*  
0.0 b
   
CCSD(T)// B3LYP/6-31G*  
0.0 b
   
CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 b
 
CCSD// MP2FC/6-31G*
0.0 b

0.0 b

0.0 b

0.0 b
CCSD(T)// MP2FC/6-31G*
0.0 b

0.0 b

0.0 b

0.0 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 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.