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Calculated Ionization Energy for V (Vanadium atom)

Experimental Ionization Energy is 6.746 ± 0.002 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 6.952
G2MP2 6.742
G2 6.972
CBS-Q 6.961

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
hartree fock HF -12.895 5.607 5.607 5.653 5.653 5.653 5.699 5.647 5.647 5.652 5.687 5.693 6.767 5.697 5.693 5.698 5.697
ROHF   5.580 5.580 5.624 5.624 5.624 5.672 5.618 5.618   5.660 5.665 5.983 5.667 5.665 5.668 5.667
density functional LSDA 5.551 8.598 8.598 5.578 5.587 6.953 6.588 5.981 5.981 6.952 6.833 6.876 6.868   6.876 6.879  
SVWN   8.598     6.953 6.953 6.967 5.981 5.981 6.952   6.876 6.870   6.876 6.869  
BLYP 4.974 6.440 6.440 6.859 6.632 6.633 6.560 6.243 6.243 6.635 6.482 6.501 6.512     6.117  
B1B95 4.672 6.506 6.506 6.612 6.612 6.612 132.627 6.227 6.227 6.612 6.112 6.037 10.384   6.037 6.061  
B3LYP 5.022 6.866 6.866 6.940 6.940 6.940 6.612 6.653 6.653 7.211 6.559 6.523 6.253 6.249 6.523 6.254 6.249
B3LYPultrafine   6.861     6.940 6.940 6.612 6.721     6.559 6.523 6.513   6.508 6.529  
B3PW91 4.624 6.506 6.506 6.702 6.703 6.682 6.222 6.152 6.152 6.683 6.115 6.050 6.765        
mPW1PW91 4.541 6.478 6.478 6.563 6.563 6.563 6.147 6.140 6.140 6.701 6.075 6.003 6.074   6.010 5.766  
M06-2X 5.560 7.388 129.224 7.417 7.417 7.417 7.475 7.422 7.422 7.414 7.450 7.459 6.731   7.459 7.456  
PBEPBE 4.675 6.225 6.225 6.349 6.349 6.348 6.330 6.286 6.286 6.848 6.244 6.258 6.281   6.258 6.282  
PBEPBEultrafine   9.180     6.341 6.349 6.330 6.277     6.244 6.447 6.281   6.402 6.263  
PBE1PBE 4.539 6.492 6.492 6.588 6.588 6.588 6.206 6.191 6.191 6.587 6.108 6.051 5.812   6.041 5.813  
HSEh1PBE 4.558 6.492 6.492 6.586 6.586 6.586 6.214 6.253 6.253 6.586 6.164 6.114 5.145   6.098 6.160  
TPSSh   6.464 6.464 6.264 6.268 6.268 6.171 5.852     6.038 6.024 6.154   6.024 6.078  
wB97X-D     7.943   5.810   6.350   6.637   6.334 3.818 6.315     2.815  
B97D3   7.168     5.365   6.755   5.515             6.695  
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 -13.699 6.085 6.085 6.198 6.282 6.282 6.446 5.883 5.883 6.352 6.310 6.465 6.543 6.589 6.465 5.400 6.619
MP2=FULL -12.516 6.184 6.184 6.319 6.416 6.416 6.606 5.994 5.994 6.488 6.466 6.623 6.473 6.761 6.623 6.987 6.792
ROMP2 3.797 6.075 6.075 6.189 6.276 6.276 6.446 5.875 5.875 6.351 6.305 6.465 5.707   6.465    
MP3         6.483   6.645       6.510 6.653 6.432        
MP3=FULL         6.544   6.721       6.602 6.719 6.778        
MP4   6.397     6.570       5.926   6.595 6.733 6.527   6.733 5.677  
MP4=FULL   6.439     6.639       6.024     6.825 7.128   6.825 6.946  
B2PLYP 4.606 6.596 6.596 6.683 6.712 6.712 6.855 6.572 6.572 6.737 6.794 6.853 7.176   6.853 6.895  
B2PLYP=FULL 3.435 6.631 6.631 6.727 6.760 6.760 6.915 6.614 6.614 6.785 6.853 6.912 6.938   6.912 7.242  
Configuration interaction CID   6.316 6.316 6.538 6.552     5.891                  
CISD   6.321 6.321 6.548 6.567     5.902                  
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   6.432 6.432 6.571 6.600 6.600 6.752 5.919 5.919 6.642 6.642 6.754 6.946   6.754 6.172  
QCISD(T)         6.623           6.670 6.795 6.840   6.795 7.001  
QCISD(T)=FULL         6.685   6.885         6.887 6.256 6.979 6.887 6.805 6.992
QCISD(TQ)         6.629   6.801         6.805 6.857 6.870 6.805 7.192 -4441.900
QCISD(TQ)=FULL         6.690   6.890         6.894 6.939 6.978 6.894 6.983 6.991
Coupled Cluster CCD   6.427 6.427 6.560 6.584 6.584 6.723 5.905 5.905 6.621 6.612 6.720 6.589   6.720 6.766  
CCSD         6.599         6.640 6.642 6.752 6.943 6.803 6.752 6.813 6.812
CCSD=FULL         6.628         6.671 6.688 6.801 7.042 6.854 6.801 6.642 6.865
CCSD(T)         6.622           6.670 6.794 7.282 6.870 6.794 6.317 6.882
CCSD(T)=FULL         6.685           6.764 6.886 6.935 6.977 6.886 6.974 6.991
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

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 5.727   5.727   6.010 5.755
density functional B3LYP 6.501   6.501   5.997 6.907
Moller Plesset perturbation MP2 6.391   6.391   6.494 6.498
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.