National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for B (Boron atom)

Experimental Ionization Energy is 8.29803 ± 0.00002 eV
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 PM6  
composite G1 8.192
G2MP2 8.181
G2 8.201
G3 8.233
G3B3 8.236
G3MP2 8.192
G4 8.257

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) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 5.456 7.983 7.983 7.767 8.052 7.836 7.948 8.026 8.026 7.884 8.042 8.041 8.012 8.038 8.038 8.041 8.043 8.037 8.041
ROHF 5.456 7.980 7.980 7.764 7.765 7.765 7.879 7.936 7.936 7.776 7.934 7.934 7.933 7.946 7.931 7.932 7.942 7.929 7.932
density functional LSDA 6.536 9.109 9.109 8.857 8.881 8.881 9.027 9.079 9.079 8.898 9.087 9.087 9.082 9.094 9.089 9.089 9.099 9.088 9.090
SVWN 6.536 9.109 9.109 8.861 8.881 8.881 9.027 9.079 9.079 8.898 9.087 9.087 9.082 9.094 9.089 9.089 9.099 9.088 9.090
BLYP 6.181 8.608 8.608 8.384 8.407 8.407 8.569 8.603 8.603 8.433 8.625 8.625 8.616 8.637 8.618 8.622 8.652 8.620 8.625
B1B95 6.050 8.425 8.425 8.244 8.268 8.268 8.402 8.424 8.424 8.280 8.428 8.432 8.435 8.457 8.440 8.434 8.467 8.441 8.436
B3LYP 6.320 8.739 8.739 8.515 8.542 8.542 8.683 8.725 8.725 8.566 8.739 8.739 8.731 8.757 8.735 8.738 8.764 8.735 8.739
B3LYPultrafine 6.320 8.740 8.740 8.515 8.542 8.542 8.683 8.725 8.725 8.566 8.739 8.739 8.731 8.758 8.735 8.738 8.764 8.735 8.739
B3PW91 6.292 8.743 8.743 8.511 8.546 8.546 8.662 8.696 8.696 8.566 8.704 8.704 8.702 8.730 8.711 8.712 8.729 8.711 8.714
mPW1PW91 6.260 8.692 8.704 8.478 8.503 8.502 8.624 8.653 8.666 8.537 8.677 8.677 8.677 8.687 8.674 8.689 8.701 8.686 8.691
M06-2X 5.917 8.317 8.113 8.111 8.113 8.113 8.256 8.305 8.305 8.131 8.322 8.322 8.305 8.333 8.306 8.312 8.343 8.308 8.313
PBEPBE 6.188 8.662 8.662 8.441 8.479 8.479 8.626 8.648 8.648 8.497 8.666 8.666 8.663 8.684 8.668 8.670 8.693 8.670 8.673
PBEPBEultrafine 6.188 8.665 8.665 8.444 8.479 8.479 8.626 8.648 8.648 8.497 8.666 8.666 8.663 8.684 8.668 8.670 8.693 8.670 8.673
PBE1PBE 6.188 8.654 8.654 8.434 8.472 8.472 8.595 8.629 8.629 8.492 8.640 8.640 8.636 8.662 8.645 8.645 8.663 8.645 8.647
HSEh1PBE 6.193 8.660 8.660 8.439 8.478 8.478 8.600 8.636 8.636 8.499 8.646 8.646 8.642 8.667 8.652 8.652 8.668 8.651 8.653
TPSSh         8.594   8.701     8.616         8.751        
wB97X-D     8.610   8.389   8.508   8.540       8.551 8.508 8.553     8.553  
B97D3   8.542     8.351   8.486   8.508                 8.531  
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 5.164 7.813 7.813 7.586 7.909 7.909 8.026 8.157 8.157 8.084 8.258 8.258 8.129 8.148 8.261 8.285 8.163 8.266 8.290
MP2=FULL 5.159 7.809 7.809 7.582 7.917 7.917 8.034 8.160 8.160 8.093 8.276 8.276 8.135 8.147 8.273 8.306 8.162 8.279 8.312
ROMP2 4.656 7.192 7.192 6.960 6.840 6.840 6.952 7.000 7.000 6.822 6.954 6.954 7.003 7.062 6.954 6.897 7.053 6.949 6.896
MP3 4.998 7.689 7.689 7.456 7.879 7.878 7.994 8.153 8.153 8.091 8.267 8.267 8.115 8.686 8.238 8.292 8.156 8.276 8.294
MP3=FULL         7.888   8.004                        
MP4 4.915 7.619 7.619 7.382 7.841 7.841 7.956 8.125 8.125 8.070 8.228 8.244 8.084 8.098 8.236 8.271 8.120 8.238 8.274
MP4=FULL   7.618 7.618 7.381 7.852 7.852 7.968 8.133 8.133 8.083 8.269 8.269 8.095 8.109 8.271 8.301 8.132 8.274 8.303
Configuration interaction CID 4.886 7.571 7.571 7.333 7.770 7.770 7.882 8.045 8.045 7.988 8.155 8.155 8.004 8.037 8.164 8.181 8.061 8.167 8.183
CISD 4.886 7.564 7.564 7.327 7.775 7.775 7.887 8.051 8.050 7.996 8.165 8.165 8.010 8.043 8.174 8.191 8.069 8.177 8.193
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD 4.886 7.564 7.564 7.326 7.775 7.775 7.887 8.051 8.051 7.997 8.165 8.165 8.011 8.043 8.174 8.191 8.070 8.179 8.194
QCISD(T) 4.886 7.573 7.573 7.335 7.796 7.796 7.909 8.075 8.075 8.028 8.201 8.201 8.035 8.064 8.210 8.230 8.094 8.214 8.233
Coupled Cluster CCD 4.886 7.570 7.570 7.333 7.770 7.770 7.882 8.045 8.045 7.988 8.155 8.155 8.004 8.037 8.164 8.181 8.062 8.168 8.183
CCSD   7.564 7.564 7.326 7.774 7.774 7.886 8.049 8.049 7.995 8.164 8.164 8.010 8.041 8.172 8.190 8.068 8.176 8.192
CCSD=FULL   7.565 7.565 7.327 7.787 7.787 7.899 8.063 8.063 8.010 8.193 8.193 8.024 8.044 8.194 8.225 8.071 8.198 8.228
CCSD(T)   7.573 7.573 7.336 7.795 7.795 7.908 8.074 8.074 8.027 8.200 8.200 8.034 8.063 8.208 8.229 8.093 8.213 8.232
CCSD(T)=FULL   7.574 7.574 7.336 7.807 7.807 7.817 8.086 8.086 8.041 8.226 8.226 8.047 8.066 8.228 8.260 8.096 8.233 8.263
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 8.098 8.107 7.915 7.964 7.979 7.953
ROHF 8.094 8.049 7.907 7.902 7.974 7.948
density functional LSDA 8.966 8.922 8.799 8.801 9.113 9.065
SVWN 8.966 8.922 8.799 8.801 9.113 9.065
BLYP 8.681 8.637 8.507 8.520 8.638 8.570
B1B95 8.601 8.558 8.412 8.426 8.460 8.413
B3LYP 8.797 8.759 8.614 8.629 8.755 8.696
B3LYPultrafine 8.797 8.759 8.614 8.630 8.755 8.696
B3PW91 8.784 8.745 8.592 8.604 8.732 8.678
mPW1PW91 8.769 8.730 8.577 8.591 8.698 8.645
M06-2X 8.243 8.108 8.117 8.014 8.352 8.300
PBEPBE 8.726 8.680 8.545 8.557 8.689 8.628
PBEPBEultrafine 8.726 8.680 8.545 8.557 8.689 8.628
PBE1PBE 8.720 8.683 8.530 8.546 8.660 8.608
HSEh1PBE 8.718 8.683 8.528 8.545 8.665 8.613
Moller Plesset perturbation MP2 7.864 8.107 7.697 7.977 7.797 7.774
MP2=FULL 7.864 8.107 7.697 7.977 7.794 7.774
ROMP2 7.264 7.114 7.030 6.923 7.182 7.148
MP3 7.710 8.037 7.551 7.912 7.664 7.642
MP4 7.628 7.985 7.471 7.860 7.588 7.567
MP4=FULL 7.628 7.985 7.471 7.860 7.587 7.570
Configuration interaction CID 7.590 7.925 7.426 7.791 7.539 7.517
CISD 7.586 7.928 7.420 7.794 7.537 7.515
Quadratic configuration interaction QCISD 7.586 7.928 7.420 7.795 7.537 7.516
QCISD(T) 7.592 7.944 7.430 7.815 7.544 7.523
Coupled Cluster CCD 7.590 7.925 7.426 7.791 7.539 7.517
CCSD 7.587 7.927 7.421 7.794 7.538 7.517
CCSD=FULL 7.587 7.927 7.421 7.794 7.538 7.521
CCSD(T) 7.593 7.944 7.431 7.815 7.545 7.524
CCSD(T)=FULL 7.593 7.944 7.431 7.815 7.545 7.527
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.