National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for B2 (Boron diatomic)

Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 8.962
G3 9.071
G3B3 9.063
G3MP2 13.802
G4 9.023
CBS-Q 8.951

Ionization Energies in eV
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 aug-cc-pCVTZ
hartree fock HF 8.072 11.927 11.927 11.845 11.920 11.916 12.043 12.024 12.024 11.955 11.990 12.189 12.010 11.977 12.198 12.005 11.977 6.996
ROHF   7.143 7.143 6.970 7.189 7.189 7.312 7.389 7.389   7.360 7.383 7.407 7.412 7.364 7.402 7.412 7.315
density functional LSDA 7.922 10.068 10.068 9.871 9.950 9.950 10.069 10.174 10.174 9.968 10.152 10.109 10.177   10.095 10.168   10.171
SVWN   10.068     9.950 9.950 10.069 10.174 10.174 9.968 13.609 10.109 10.177   10.095 10.168   10.171
BLYP 6.810 8.940 8.940 8.764 8.843 8.843 8.990 9.060 9.060 8.857 9.066 9.021 9.079         9.075
B1B95 5.179 8.738 8.738 8.605 6.928 6.961 7.863 8.888 8.888 8.737 8.844 7.097 8.857   8.826 8.853   8.849
B3LYP 5.317 8.850 8.850 8.662 7.803 8.759 8.891 8.960 8.960 8.773 8.959 8.931 8.976 8.977 8.923 8.971 8.978 8.971
B3LYPultrafine   8.850     8.759 8.759 8.891 8.960     8.959 8.931 8.976   8.923 8.971   8.971
B3PW91 6.741 9.028 9.028 8.841 8.948 8.948 9.046 9.110 9.110 8.960 9.101 9.089 9.128         9.113
mPW1PW91 5.477 8.944 8.944 8.758 8.872 8.872 8.975 9.030 9.030 8.887 9.030 9.014 9.055   8.997 9.049   9.042
M06-2X 6.127 8.502 16.157 8.331 8.472 8.472 8.605 8.684 8.684 8.503 8.676 8.665 8.693   8.653 8.691   8.691
PBEPBE 7.148 9.302 9.302 9.135 9.226 9.226 9.345 9.406 9.406 9.238 9.408 9.382 9.429   9.373 9.424   9.418
PBEPBEultrafine   9.302     9.226 9.226 9.345 9.406     9.408 9.382 9.429   9.373 9.424   9.418
PBE1PBE 6.606 8.943 8.943 8.763 8.879 8.879 8.984 9.045 9.045 8.895 9.039 9.029 9.065   9.011 9.058   9.053
HSEh1PBE 6.601 9.417 8.941 8.761 8.878 8.878 8.904 9.046 9.046 8.893 9.040 9.028 9.448   9.010 9.058   9.054
TPSSh   8.929 8.929 8.782 8.895 8.895 8.992 9.039     9.044 9.025 9.071   9.006 9.063   9.055
wB97X-D     12.603   12.635       12.676       12.664     11.174    
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 aug-cc-pCVTZ
Moller Plesset perturbation MP2 9.786 12.848 12.848 12.772 13.001 12.950 13.076 13.193 13.145 13.010 11.190 13.279 13.112 13.065 9.311 13.113 13.067 9.047
MP2=FULL 9.789 12.853 12.853 12.777 12.923 12.923 13.050 13.141 13.141 12.969 8.861 13.275 13.050 13.020 8.826 9.180 13.021 9.076
ROMP2                                   8.991
MP3         8.587   6.465       8.764 8.747 8.946         8.960
MP3=FULL         6.523   6.657       8.779 8.760 9.053         8.983
MP4   8.429     13.278       8.949   8.946 8.892 9.141   8.906 9.150   9.158
MP4=FULL   8.428     8.795       8.969     8.905 9.254   8.921 9.302   9.192
B2PLYP 6.306 8.663 8.663 8.487 8.684 8.684 8.807 8.886 8.886 8.753 8.882 8.848 8.951   8.845 8.952   8.954
B2PLYP=FULL 6.307 8.663 8.663 8.487 8.692 8.692 8.814 8.892 8.892 8.770 8.887 8.852 8.981   8.851 8.992   8.963
Configuration interaction CID   7.899 7.899 7.715 8.120     8.293                   8.436
CISD   7.986 7.986 7.805 8.199     8.359                   8.502
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 aug-cc-pCVTZ
Quadratic configuration interaction QCISD   8.073 8.073 7.895 8.323 8.323 8.415 8.484 8.484 8.477 8.479 8.448 8.642   8.452 8.648   8.653
QCISD(T)         8.608           8.775 8.724 8.974   8.737 8.984   8.991
Coupled Cluster CCD   7.952 7.952 7.768 8.202 8.202 8.298 8.380 8.380 8.359 8.365 8.349 8.528   8.354 8.535   8.541
CCSD         8.266           8.424 8.398 8.591 8.639 8.403 8.597 8.642 8.602
CCSD=FULL         8.293           8.445 8.412 8.709 8.714 8.419 8.755 8.720 8.633
CCSD(T)         8.581           8.749 8.700 8.949 9.014 8.714 8.960 9.018 8.966
CCSD(T)=FULL         8.610           8.772 8.715 9.071 9.094 8.731 9.121 9.101 9.001
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 aug-cc-pCVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 12.473 12.521 12.223 12.218 12.081 12.080
density functional B3LYP 8.512 8.581 8.478 8.610 8.797 8.758
Moller Plesset perturbation MP2 8.088 13.380 8.193 13.303 13.067 8.315
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.