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

Isomers of B2H4

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a HBHHBH 9000348 Diborane(4) C2V   sketch of Diborane(4) C2V
b B2H4 18099451 Diborane(4) D2d   sketch of Diborane(4) D2d
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G3B3 0.0 a
-1.5 b
CBS-Q 0.0 a
0.4 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pCVTZ
hartree fock HF   0.0 a
-119.2 b
0.0 a
-119.2 b
  0.0 a
-88.0 b
0.0 a
-83.2 b
0.0 a
-80.8 b
0.0 a
-80.5 b
0.0 a
-74.8 b
0.0 a
-75.0 b
  0.0 a
-74.5 b
0.0 a
-70.9 b
0.0 a
-78.2 b
0.0 a
-71.4 b
0.0 a
-70.2 b
0.0 a
-77.2 b
0.0 a
-71.1 b
0.0 a
-70.2 b
 
density functional LSDA 0.0 a
-44.0 b
0.0 a
0.6 b
0.0 a
0.6 b
0.0 a
0.9 b
0.0 a
33.1 b
0.0 a
37.7 b
0.0 a
39.2 b
0.0 a
37.3 b
0.0 a
43.0 b
0.0 a
44.9 b
  0.0 a
43.1 b
  0.0 a
40.7 b
0.0 a
46.7 b
  0.0 a
42.5 b
0.0 a
47.2 b
  0.0 a
55.2 b
BLYP   0.0 a
-45.4 b
0.0 a
-45.4 b
0.0 a
-47.4 b
0.0 a
-21.0 b
0.0 a
-16.6 b
0.0 a
-14.6 b
0.0 a
-15.9 b
0.0 a
-11.0 b
0.0 a
-10.4 b
  0.0 a
-10.8 b
  0.0 a
-12.1 b
0.0 a
-8.4 b
  0.0 a
-11.0 b
0.0 a
-7.9 b
  0.0 a
-3.7 b
B1B95 0.0 a
-77.3 b
0.0 a
-28.7 b
0.0 a
-28.7 b
0.0 a
-31.3 b
0.0 a
5.2 b
0.0 a
5.2 b
0.0 a
10.5 b
0.0 a
9.2 b
0.0 a
13.9 b
0.0 a
17.0 b
  0.0 a
12.7 b
  0.0 a
13.9 b
0.0 a
17.6 b
  0.0 a
14.8 b
0.0 a
18.0 b
  0.0 a
23.3 b
B3LYP 0.0 a
-106.2 b
0.0 a
-53.5 b
0.0 a
-53.5 b
0.0 a
-56.8 b
0.0 a
-26.3 b
0.0 a
-21.8 b
0.0 a
-19.7 b
0.0 a
-20.6 b
0.0 a
-15.5 b
0.0 a
-14.8 b
  0.0 a
-15.1 b
0.0 a
-12.4 b
0.0 a
-17.5 b
0.0 a
-12.4 b
0.0 a
-11.6 b
0.0 a
-16.0 b
0.0 a
-11.9 b
0.0 a
-11.6 b
0.0 a
-7.2 b
B3LYPultrafine   0.0 a
-53.6 b
    0.0 a
-26.3 b
0.0 a
-21.8 b
0.0 a
-19.7 b
0.0 a
-20.6 b
      0.0 a
-15.3 b
  0.0 a
-17.5 b
0.0 a
-12.4 b
  0.0 a
-16.1 b
0.0 a
-11.9 b
  0.0 a
-7.2 b
B3PW91 0.0 a
-93.9 b
0.0 a
-41.1 b
0.0 a
-41.1 b
0.0 a
-44.4 b
0.0 a
-11.4 b
0.0 a
-6.8 b
0.0 a
-5.2 b
0.0 a
-6.3 b
0.0 a
-0.9 b
0.0 a
0.5 b
  0.0 a
-0.6 b
  0.0 a
-3.3 b
0.0 a
2.7 b
  0.0 a
-1.8 b
0.0 a
3.1 b
  0.0 a
8.7 b
mPW1PW91 0.0 a
-95.4 b
0.0 a
-41.7 b
0.0 a
-41.7 b
0.0 a
-45.2 b
0.0 a
-11.0 b
0.0 a
-6.3 b
0.0 a
-4.6 b
0.0 a
-5.9 b
0.0 a
-0.4 b
0.0 a
1.2 b
  0.0 a
-0.1 b
  0.0 a
-2.9 b
0.0 a
3.4 b
  0.0 a
-1.4 b
0.0 a
3.8 b
  0.0 a
9.6 b
M06-2X 0.0 a
-98.9 b
0.0 a
-46.4 b
0.0 a
-46.3 b
0.0 a
-48.8 b
0.0 a
-18.7 b
0.0 a
-14.7 b
0.0 a
-13.1 b
0.0 a
-11.9 b
0.0 a
-6.5 b
0.0 a
-6.1 b
  0.0 a
-7.2 b
  0.0 a
-9.9 b
0.0 a
-3.2 b
  0.0 a
-8.2 b
0.0 a
-2.7 b
  0.0 a
2.7 b
PBEPBE 0.0 a
-72.6 b
0.0 a
-24.0 b
0.0 a
-24.0 b
0.0 a
-25.4 b
0.0 a
4.7 b
0.0 a
9.3 b
0.0 a
10.8 b
0.0 a
9.1 b
0.0 a
14.5 b
0.0 a
16.0 b
  0.0 a
14.8 b
0.0 a
17.6 b
0.0 a
13.3 b
0.0 a
17.8 b
  0.0 a
14.4 b
0.0 a
18.3 b
  0.0 a
24.4 b
PBEPBEultrafine   0.0 a
-24.1 b
    0.0 a
4.7 b
0.0 a
9.3 b
0.0 a
10.8 b
0.0 a
9.1 b
      0.0 a
14.8 b
  0.0 a
13.2 b
0.0 a
17.8 b
  0.0 a
14.3 b
0.0 a
18.3 b
  0.0 a
24.4 b
PBE1PBE 0.0 a
-90.6 b
0.0 a
-37.6 b
0.0 a
-37.6 b
0.0 a
-40.8 b
0.0 a
-5.9 b
0.0 a
-5.9 b
0.0 a
0.5 b
0.0 a
-0.7 b
0.0 a
4.9 b
0.0 a
6.5 b
  0.0 a
5.1 b
  0.0 a
2.6 b
0.0 a
8.7 b
  0.0 a
4.1 b
0.0 a
9.2 b
  0.0 a
15.3 b
HSEh1PBE 0.0 a
-92.6 b
0.0 a
-39.3 b
0.0 a
-39.3 b
0.0 a
-42.5 b
0.0 a
-7.9 b
0.0 a
-3.2 b
0.0 a
-1.5 b
0.0 a
-2.6 b
0.0 a
2.9 b
0.0 a
4.3 b
  0.0 a
3.2 b
  0.0 a
0.7 b
0.0 a
6.6 b
  0.0 a
2.1 b
0.0 a
7.1 b
  0.0 a
13.1 b
TPSSh 0.0 a
-96.8 b
0.0 a
-44.9 b
0.0 a
-44.9 b
0.0 a
-48.0 b
0.0 a
-16.7 b
0.0 a
-12.6 b
0.0 a
-10.9 b
0.0 a
-11.6 b
0.0 a
-7.0 b
0.0 a
-5.3 b
  0.0 a
-1.6 b
  0.0 a
-10.0 b
0.0 a
-3.4 b
0.0 a
2.5 b
0.0 a
-8.4 b
0.0 a
-2.9 b
0.0 a
2.3 b
0.0 a
2.3 b
wB97X-D   0.0 a
-55.1 b
0.0 a
-55.1 b
0.0 a
-58.7 b
0.0 a
-26.1 b
0.0 a
-21.4 b
0.0 a
-19.8 b
0.0 a
-19.7 b
0.0 a
-14.5 b
0.0 a
-13.9 b
  0.0 a
-14.8 b
  0.0 a
-19.8 b
0.0 a
-11.6 b
0.0 a
-6.2 b
0.0 a
-15.4 b
0.0 a
-11.2 b
0.0 a
-6.2 b
0.0 a
-6.3 b
B97D3   0.0 a
-48.4 b
0.0 a
-48.4 b
0.0 a
-50.3 b
0.0 a
-20.6 b
0.0 a
-15.9 b
0.0 a
-14.0 b
0.0 a
-16.1 b
0.0 a
-11.1 b
0.0 a
-9.6 b
0.0 a
-7.5 b
0.0 a
-5.6 b
  0.0 a
-12.8 b
0.0 a
-8.0 b
0.0 a
-2.3 b
0.0 a
-11.5 b
0.0 a
-7.5 b
0.0 a
-2.4 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 0.0 a
-116.0 b
0.0 a
-59.8 b
0.0 a
-59.8 b
0.0 a
-62.9 b
0.0 a
-15.8 b
0.0 a
-11.6 b
0.0 a
-8.1 b
0.0 a
-4.9 b
0.0 a
-0.3 b
0.0 a
4.0 b
  0.0 a
-1.0 b
0.0 a
7.0 b
0.0 a
-8.4 b
0.0 a
6.3 b
0.0 a
9.3 b
0.0 a
-4.1 b
0.0 a
7.9 b
0.0 a
10.2 b
0.0 a
13.3 b
MP2=FULL 0.0 a
-115.3 b
0.0 a
-59.5 b
0.0 a
-59.5 b
0.0 a
-62.5 b
0.0 a
-13.9 b
0.0 a
-9.8 b
0.0 a
-6.4 b
0.0 a
-3.8 b
0.0 a
1.4 b
0.0 a
7.9 b
  0.0 a
0.0 b
  0.0 a
-7.0 b
0.0 a
9.3 b
0.0 a
13.2 b
0.0 a
-2.2 b
0.0 a
14.0 b
0.0 a
14.3 b
0.0 a
14.9 b
MP3         0.0 a
-23.1 b
  0.0 a
-20.8 b
        0.0 a
-11.9 b
  0.0 a
-18.9 b
0.0 a
-5.8 b
        0.0 a
0.7 b
MP3=FULL   0.0 a
-62.8 b
0.0 a
-62.8 b
0.0 a
-65.5 b
0.0 a
-21.5 b
0.0 a
-19.0 b
0.0 a
-16.0 b
0.0 a
-12.1 b
0.0 a
-9.5 b
0.0 a
-3.4 b
  0.0 a
-7.3 b
  0.0 a
-17.6 b
0.0 a
-2.8 b
  0.0 a
-13.2 b
0.0 a
2.0 b
  0.0 a
2.1 b
MP4   0.0 a
-56.0 b
    0.0 a
-16.1 b
      0.0 a
-5.3 b
    0.0 a
-5.7 b
  0.0 a
-14.7 b
0.0 a
1.0 b
    0.0 a
2.6 b
  0.0 a
7.4 b
MP4=FULL   0.0 a
-55.8 b
    0.0 a
-14.4 b
      0.0 a
-3.5 b
        0.0 a
-13.3 b
0.0 a
4.1 b
  0.0 a
-8.3 b
0.0 a
9.1 b
  0.0 a
9.2 b
B2PLYP 0.0 a
-112.6 b
0.0 a
-57.6 b
0.0 a
-57.6 b
0.0 a
-61.2 b
0.0 a
-24.4 b
0.0 a
-19.9 b
0.0 a
-17.3 b
0.0 a
-17.0 b
0.0 a
-11.8 b
0.0 a
-10.0 b
  0.0 a
-11.9 b
  0.0 a
-16.0 b
0.0 a
-7.5 b
  0.0 a
-13.5 b
0.0 a
-6.8 b
  0.0 a
-1.9 b
B2PLYP=FULL 0.0 a
-112.4 b
0.0 a
-57.6 b
0.0 a
-57.5 b
0.0 a
-61.1 b
0.0 a
-24.0 b
0.0 a
-19.4 b
0.0 a
-16.8 b
0.0 a
-16.6 b
0.0 a
-11.3 b
0.0 a
-8.9 b
  0.0 a
-11.5 b
  0.0 a
-15.6 b
0.0 a
-6.7 b
  0.0 a
-12.9 b
0.0 a
-5.0 b
  0.0 a
-1.3 b
B2PLYP=FULLultrafine 0.0 a
-140.2 b
0.0 a
-79.5 b
0.0 a
-79.5 b
0.0 a
-84.9 b
0.0 a
-49.9 b
0.0 a
-45.1 b
0.0 a
-42.7 b
0.0 a
-43.6 b
0.0 a
-38.0 b
0.0 a
-38.1 b
  0.0 a
-33.7 b
  0.0 a
-41.0 b
0.0 a
-34.4 b
  0.0 a
-39.4 b
0.0 a
-34.3 b
  0.0 a
-29.4 b
Configuration interaction CID   0.0 a
-71.2 b
0.0 a
-71.2 b
0.0 a
-75.2 b
0.0 a
-34.7 b
    0.0 a
-26.2 b
                       
CISD   0.0 a
-69.4 b
0.0 a
-69.4 b
0.0 a
-73.2 b
0.0 a
-32.9 b
    0.0 a
-24.8 b
                      0.0 a
-13.6 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   0.0 a
-62.1 b
0.0 a
-62.1 b
0.0 a
-64.9 b
0.0 a
-25.1 b
0.0 a
-24.2 b
0.0 a
-21.5 b
0.0 a
-17.0 b
0.0 a
-16.5 b
0.0 a
-13.4 b
  0.0 a
-16.7 b
  0.0 a
-24.8 b
0.0 a
-12.2 b
  0.0 a
-21.5 b
    0.0 a
-6.2 b
QCISD(T)         0.0 a
-17.4 b
    0.0 a
-8.5 b
      0.0 a
-7.4 b
  0.0 a
-16.0 b
0.0 a
-1.6 b
  0.0 a
-12.0 b
0.0 a
-0.1 b
  0.0 a
4.7 b
QCISD(T)=FULL         0.0 a
-15.7 b
  0.0 a
-11.2 b
            0.0 a
-14.8 b
0.0 a
1.4 b
0.0 a
10.7 b
0.0 a
-10.2 b
0.0 a
6.4 b
0.0 a
12.0 b
0.0 a
6.4 b
QCISD(TQ)         0.0 a
-18.1 b
  0.0 a
-13.6 b
            0.0 a
-16.3 b
    0.0 a
-12.4 b
     
QCISD(TQ)=FULL         0.0 a
-16.5 b
  0.0 a
-11.9 b
            0.0 a
-15.1 b
    0.0 a
-10.7 b
     
Coupled Cluster CCD   0.0 a
-64.7 b
0.0 a
-64.7 b
0.0 a
-68.1 b
0.0 a
-27.9 b
0.0 a
-26.6 b
0.0 a
-23.7 b
0.0 a
-19.0 b
0.0 a
-18.4 b
0.0 a
-15.4 b
  0.0 a
-18.8 b
  0.0 a
-26.6 b
0.0 a
-14.0 b
  0.0 a
-23.2 b
0.0 a
-12.7 b
  0.0 a
-7.8 b
CCSD         0.0 a
-26.0 b
        0.0 a
-14.0 b
  0.0 a
-17.4 b
  0.0 a
-25.3 b
0.0 a
-12.8 b
0.0 a
-10.2 b
0.0 a
-22.1 b
0.0 a
-11.5 b
  0.0 a
-6.7 b
CCSD=FULL         0.0 a
-24.4 b
        0.0 a
-10.1 b
  0.0 a
-16.3 b
  0.0 a
-24.0 b
0.0 a
-9.8 b
0.0 a
-6.5 b
0.0 a
-20.3 b
0.0 a
-5.1 b
  0.0 a
-5.2 b
CCSD(T)         0.0 a
-17.8 b
0.0 a
-16.0 b
  0.0 a
-8.8 b
      0.0 a
-7.7 b
  0.0 a
-16.3 b
0.0 a
-1.8 b
0.0 a
1.4 b
0.0 a
-12.2 b
0.0 a
-0.3 b
0.0 a
1.8 b
0.0 a
4.5 b
CCSD(T)=FULL         0.0 a
-16.1 b
            0.0 a
-6.6 b
  0.0 a
-15.0 b
0.0 a
1.2 b
0.0 a
5.2 b
0.0 a
-10.5 b
0.0 a
6.1 b
0.0 a
6.4 b
0.0 a
6.1 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pCVTZ

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF           0.0 a
-111.3 b
  0.0 a
-91.9 b
   
density functional B3LYP         0.0 a
-74.8 b
0.0 a
-50.6 b
0.0 a
-61.4 b
0.0 a
-38.9 b
0.0 a
-59.7 b
0.0 a
-59.2 b
wB97X-D         0.0 a
-72.4 b
0.0 a
-45.3 b
0.0 a
-56.1 b
0.0 a
-31.1 b
0.0 a
-62.2 b
0.0 a
-61.6 b
Moller Plesset perturbation MP2         0.0 a
-77.5 b
0.0 a
-40.5 b
0.0 a
-54.1 b
0.0 a
-21.1 b
0.0 a
-59.1 b
0.0 a
-57.8 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.