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

Isomers of ClO2+

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a OClO+ 10049044 Chlorine dioxide cation   sketch of Chlorine dioxide cation
b ClOO+ 17376099 chloroperoxy cation   sketch of chloroperoxy cation
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
48.2 b
G2MP2 0.0 a
73.6 b
G2 0.0 a
62.5 b
G3 0.0 a
71.7 b
G3B3 0.0 a
68.9 b
G3MP2 0.0 a
76.2 b
CBS-Q 0.0 a
66.2 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 0.0 a
-605.3 b
0.0 a
-386.9 b
0.0 a
-29.7 b
0.0 a
-413.5 b
0.0 a
-79.9 b
0.0 a
-79.9 b
0.0 a
-82.5 b
0.0 a
-106.9 b
0.0 a
-106.9 b
0.0 a
22.2 b
0.0 a
-121.0 b
0.0 a
-128.5 b
0.0 a
2.3 b
0.0 a
32.5 b
0.0 a
-107.1 b
0.0 a
2.9 b
0.0 a
32.4 b
density functional LSDA 0.0 a
-408.8 b
0.0 a
-212.8 b
0.0 a
30.5 b
0.0 a
-241.2 b
0.0 a
-23.2 b
0.0 a
-23.2 b
0.0 a
-23.9 b
0.0 a
-38.4 b
0.0 a
-38.4 b
0.0 a
50.0 b
  0.0 a
-60.6 b
0.0 a
36.9 b
0.0 a
60.6 b
0.0 a
-41.9 b
0.0 a
36.8 b
0.0 a
60.6 b
SVWN   0.0 a
-212.8 b
    0.0 a
-23.2 b
  0.0 a
-23.9 b
      0.0 a
-46.7 b
           
BLYP 0.0 a
-377.8 b
0.0 a
-213.4 b
0.0 a
-23.1 b
0.0 a
-229.4 b
0.0 a
-56.8 b
0.0 a
-56.8 b
0.0 a
-56.7 b
0.0 a
-75.8 b
0.0 a
-75.8 b
0.0 a
3.5 b
  0.0 a
-92.2 b
0.0 a
-3.5 b
       
B1B95 0.0 a
-440.7 b
0.0 a
7.3 b
0.0 a
7.3 b
0.0 a
-282.9 b
0.0 a
-38.1 b
0.0 a
-38.1 b
0.0 a
-39.6 b
0.0 a
-56.1 b
0.0 a
-56.1 b
0.0 a
35.5 b
  0.0 a
-75.8 b
0.0 a
24.3 b
0.0 a
47.7 b
0.0 a
-58.1 b
0.0 a
24.5 b
0.0 a
47.6 b
B3LYP 0.0 a
-414.9 b
0.0 a
-228.3 b
0.0 a
2.5 b
0.0 a
-248.5 b
0.0 a
-36.5 b
0.0 a
-36.5 b
0.0 a
-37.1 b
0.0 a
-53.0 b
0.0 a
-53.0 b
0.0 a
34.0 b
0.0 a
-60.0 b
0.0 a
-74.1 b
0.0 a
24.2 b
0.0 a
48.2 b
0.0 a
-54.1 b
0.0 a
25.0 b
0.0 a
48.3 b
B3LYPultrafine         0.0 a
-36.4 b
                    0.0 a
25.1 b
 
B3PW91 0.0 a
-424.1 b
0.0 a
-222.9 b
0.0 a
24.4 b
0.0 a
-250.1 b
0.0 a
-23.7 b
0.0 a
-23.7 b
0.0 a
-25.3 b
0.0 a
-40.6 b
0.0 a
-40.6 b
0.0 a
48.9 b
  0.0 a
-59.9 b
0.0 a
36.7 b
       
mPW1PW91   0.0 a
-228.4 b
0.0 a
29.1 b
0.0 a
-256.5 b
0.0 a
-20.7 b
0.0 a
-20.7 b
0.0 a
-22.4 b
0.0 a
-38.2 b
0.0 a
-38.2 b
0.0 a
53.7 b
  0.0 a
-56.8 b
0.0 a
41.1 b
       
M06-2X     0.0 a
-33.6 b
  0.0 a
-33.6 b
                       
PBEPBE 0.0 a
-392.8 b
0.0 a
-209.7 b
0.0 a
5.6 b
0.0 a
-233.5 b
0.0 a
-38.9 b
0.0 a
-38.9 b
0.0 a
-39.7 b
0.0 a
-59.3 b
0.0 a
-59.3 b
0.0 a
24.4 b
  0.0 a
-74.3 b
0.0 a
15.9 b
0.0 a
37.6 b
    0.0 a
37.8 b
PBE1PBE         0.0 a
-18.7 b
                       
HSEh1PBE   0.0 a
-228.6 b
    0.0 a
-20.5 b
  0.0 a
-22.1 b
          0.0 a
41.3 b
       
TPSSh         0.0 a
-31.9 b
  0.0 a
-33.5 b
    0.0 a
36.0 b
    0.0 a
26.0 b
       
wB97X-D     0.0 a
28.1 b
  0.0 a
-21.0 b
  0.0 a
-22.6 b
  0.0 a
-37.2 b
  0.0 a
-46.1 b
0.0 a
-22.6 b
0.0 a
41.4 b
    0.0 a
41.5 b
 
B97D3   0.0 a
-208.2 b
    0.0 a
-46.0 b
      0.0 a
-64.9 b
            0.0 a
11.7 b
 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 0.0 a
-281.3 b
0.0 a
-159.7 b
  0.0 a
-155.6 b
0.0 a
103.3 b
0.0 a
103.3 b
0.0 a
105.3 b
0.0 a
80.0 b
0.0 a
80.0 b
0.0 a
163.3 b
0.0 a
75.1 b
0.0 a
60.1 b
0.0 a
147.1 b
  0.0 a
87.0 b
   
MP2=FULL 0.0 a
-281.0 b
0.0 a
-159.2 b
  0.0 a
-155.0 b
0.0 a
106.5 b
0.0 a
106.5 b
0.0 a
108.5 b
0.0 a
81.9 b
0.0 a
81.9 b
0.0 a
170.0 b
  0.0 a
61.9 b
0.0 a
149.7 b
       
MP3         0.0 a
-7.4 b
                       
MP3=FULL         0.0 a
-3.2 b
  0.0 a
-5.7 b
                   
B2PLYP         0.0 a
22.0 b
              0.0 a
71.7 b
       
Configuration interaction CID   0.0 a
-273.4 b
0.0 a
-1.2 b
0.0 a
-292.6 b
0.0 a
-15.1 b
    0.0 a
-47.8 b
                 
CISD   0.0 a
-262.8 b
0.0 a
-2.8 b
0.0 a
-278.2 b
0.0 a
-16.1 b
    0.0 a
-47.6 b
                 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD         0.0 a
-21.1 b
0.0 a
-21.1 b
0.0 a
-22.7 b
0.0 a
-54.3 b
0.0 a
-54.3 b
0.0 a
51.2 b
  0.0 a
-75.3 b
0.0 a
33.9 b
       
QCISD(T)         0.0 a
-14.4 b
            0.0 a
-65.8 b
0.0 a
39.0 b
  0.0 a
-34.8 b
   
Coupled Cluster CCD   0.0 a
-245.5 b
0.0 a
-2.6 b
0.0 a
-257.7 b
0.0 a
-1.5 b
0.0 a
-1.5 b
0.0 a
-2.8 b
0.0 a
-35.4 b
0.0 a
-35.4 b
0.0 a
71.8 b
  0.0 a
-57.8 b
0.0 a
50.4 b
  0.0 a
-28.9 b
   
CCSD         0.0 a
-20.5 b
                       
CCSD(T)                       0.0 a
-61.3 b
0.0 a
43.8 b
  0.0 a
-29.7 b
   
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
-428.4 b
0.0 a
-108.1 b
0.0 a
-422.4 b
0.0 a
-98.8 b
0.0 a
-458.5 b
0.0 a
-451.5 b
density functional B3LYP 0.0 a
-256.6 b
0.0 a
-44.9 b
0.0 a
-251.7 b
0.0 a
-37.7 b
0.0 a
-289.2 b
0.0 a
-277.9 b
Moller Plesset perturbation MP2 0.0 a
-208.0 b
0.0 a
72.3 b
0.0 a
-182.9 b
0.0 a
81.8 b
0.0 a
-238.9 b
0.0 a
-235.3 b

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* 0.0 a
148.3 b
Coupled Cluster CCSD// MP2FC/6-31G* 0.0 a
33.2 b
CCSD(T)// MP2FC/6-31G* 0.0 a
50.8 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.