IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of B2H4
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | HBHHBH | 9000348 | Diborane(4) C2V | ||
b | B2H4 | 18099451 | Diborane(4) D2d |
composite | G3B3 | 0.0 a -1.5 b |
---|---|---|
CBS-Q | 0.0 a 0.4 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 | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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 -74.8 b |
0.0 a -78.2 b |
0.0 a -71.4 b |
0.0 a -70.5 b |
0.0 a -77.2 b |
0.0 a -71.1 b |
0.0 a -70.5 b |
0.0 a -71.0 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 47.3 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 -7.7 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 16.7 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 -15.3 b |
0.0 a -17.5 b |
0.0 a -12.4 b |
0.0 a -11.7 b |
0.0 a -16.0 b |
0.0 a -11.9 b |
0.0 a -11.7 b |
0.0 a -11.7 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 -11.7 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 3.3 b |
|||||
mPW1PW91 | 0.0 a -95.4 b |
0.0 a -41.7 b |
0.0 a -41.7 b |
0.0 a -45.3 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 4.1 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 -2.6 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 13.3 b |
0.0 a 17.8 b |
0.0 a 14.4 b |
0.0 a 18.3 b |
0.0 a 18.5 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 18.5 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 9.4 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 7.3 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 -6.2 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 -2.6 b |
0.0 a -2.6 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 -11.1 b |
0.0 a -15.4 b |
0.0 a -11.2 b |
0.0 a -11.1 b |
0.0 a -11.0 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 -10.3 b |
0.0 a -12.8 b |
0.0 a -8.0 b |
0.0 a -7.4 b |
0.0 a -11.5 b |
0.0 a -7.5 b |
0.0 a -7.4 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 | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
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 -1.2 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 9.9 b |
0.0 a 8.0 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 12.9 b |
0.0 a -2.2 b |
0.0 a 14.0 b |
0.0 a 14.1 b |
0.0 a 9.5 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 -4.3 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 -10.8 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 -3.0 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 2.8 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 4.4 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 -6.5 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 -6.1 b |
|||||
B2PLYP=FULLultrafine | 0.0 a -112.4 b |
0.0 a -57.5 b |
0.0 a -57.5 b |
0.0 a -61.1 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 -12.9 b |
0.0 a -6.1 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 -18.5 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
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 -10.8 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 0.1 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 5.4 b |
0.0 a -10.2 b |
0.0 a 6.4 b |
0.0 a 6.5 b |
0.0 a 1.6 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 -12.6 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 -11.4 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 -10.0 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 1.2 b |
0.0 a -12.2 b |
0.0 a -0.3 b |
0.0 a 1.7 b |
0.0 a -0.2 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 1.3 b |
0.0 a 5.1 b |
0.0 a -10.5 b |
0.0 a 6.1 b |
0.0 a 6.2 b |
0.0 a 1.3 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | aug-cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -111.3 b |
0.0 a -91.9 b |
0.0 a -71.2 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 |
0.0 a -12.5 b |
||
PBEPBE | 0.0 a 17.6 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 |
0.0 a 6.7 b |
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.