National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
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 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 5.687
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    
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 6.612 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 7.518 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 6.588 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   6.678 6.693   6.634     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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 6.189 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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    
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 5.727   5.727   6.010 5.755     5.690
density functional B3LYP 6.501   6.501   5.997 6.907     6.513
PBEPBE                 6.284
Moller Plesset perturbation MP2 6.391   6.391   6.494 6.498     6.530
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.