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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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 N (Nitrogen atom)

Experimental Ionization Energy is 14.53414 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 14.470
G2MP2 14.431
G2 14.476
G3 14.507
G3B3 14.509
G3MP2 14.469
G4 14.504
CBS-Q 14.492

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 12.963 13.990 13.990 14.055 14.394 13.966 13.957 13.930 13.930 13.921     13.914 13.896 13.892 13.893 13.930 13.897 13.894
ROHF 12.963 13.981 13.981 14.027 14.026 14.026 14.007 13.989 13.989 13.995 13.974 13.974 13.959 13.964 13.960 13.955 13.987 13.959 13.956
density functional LSDA   15.251 15.251     15.426 15.500   15.438 15.391 15.478 15.478 15.449 15.339 15.436 15.448 15.471 15.461 15.458
SVWN 13.985 15.251 15.251 15.443 15.426 15.426 15.500 15.438 15.438 15.391 15.478 15.478 15.449 15.339 15.436 15.448 15.471 15.461 15.458
BLYP 13.149 14.262 14.262 14.473 14.456 14.456 14.553 14.449 14.449 14.420 14.513 14.513 14.491 14.366 14.463 14.483 14.526 14.503 14.500
B1B95 13.490 14.482 14.482 14.627 14.604 14.604 14.649 14.573 14.573 14.575   14.599 14.583 14.527 14.572 14.576 14.630 14.592 14.584
B3LYP 13.431 14.507 14.507 14.679 9.606 14.657 14.718 14.637 14.637 14.619 14.675   14.657 14.572 14.638   14.691 14.663 14.658
B3LYPultrafine 13.431       14.657               14.657     14.650 14.691   14.660
B3PW91 13.628 14.719 14.719 14.826 14.791 14.791 14.830 14.767 14.767 14.759 14.786 14.786 14.771 14.719 14.759 14.764 14.807 14.776 14.773
mPW1PW91 13.621 14.672 14.690 14.789 14.735 14.735 14.776 14.708 14.723 14.720 14.746 14.746 14.739 14.665 14.705 14.731 14.770 14.741  
M06-2X 13.453 14.452 14.567 14.581 14.567 14.567 14.601 14.563 14.563 14.532 14.573 14.573 14.540 14.480 14.554 14.529 14.571 14.566 14.533
PBEPBE 13.437 14.552     14.698 14.698 14.779 14.682 14.682 14.669 14.738   14.721   14.696 14.714     14.731
PBEPBEultrafine 13.437   14.552 14.728 14.698 14.698   14.682 14.682 14.669 14.738   14.721 14.619 14.696 14.714 14.757   14.731
PBE1PBE 13.556 14.627 14.627 14.751 14.714 14.714 14.755 14.685 14.685 14.683 14.711 14.711 14.701 14.642 14.684 14.693 14.733 14.706 14.702
HSEh1PBE 13.544 14.629 14.629 14.746   14.708 14.749 14.679 14.679 14.676 14.704 14.704 14.697 14.633 14.680 14.689 14.725 14.700 14.698
TPSSh         14.659   14.705               14.653        
wB97X-D     14.626   14.646   14.678   14.610       14.613 14.678 14.589     14.606  
B97D3   14.646     14.720   14.768   14.689                 14.752  
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 12.672 14.015 14.015 14.160 14.423 14.423 14.432 14.411 14.411 14.546     14.376 14.354 14.556 14.605 14.478 14.590 14.619
MP2=FULL 12.669 14.013 14.013 14.158 14.427 14.427 14.436 14.418 14.418 14.555 14.611 14.611 14.384   14.572 14.628   14.606 14.642
ROMP2 12.963 14.733 14.733 14.812 16.046 16.046 16.061 16.162 16.162 16.470       15.951 16.650   16.097    
MP3 12.529 13.918 13.918 14.083 14.383 14.383 14.393 14.363 14.363 14.528 14.568 14.568 14.321     14.574 14.459 14.563 14.584
MP3=FULL         14.387   14.398                        
MP4 12.460 13.856 13.856 14.027 14.323 14.323 14.337 14.303 14.303 14.484   14.529 14.264 14.254 14.488 14.539     14.550
MP4=FULL 12.457 13.856 13.856 14.027 14.328 14.328 14.342 14.312 14.312 14.493 14.548 14.548 14.273 14.257 14.505 14.563 14.416 14.543 14.575
Configuration interaction CID 12.400 13.802 13.802 13.968 14.261 14.261 14.271 14.240 14.239 14.405 14.442 14.442 14.200 14.192 14.404 14.448 14.336 14.436 14.458
CISD 12.400 13.801 13.801 13.969 14.253 14.253 14.267 14.233 14.233 14.396 14.437 14.437 14.197 14.184 14.398 14.443 14.333 14.432 14.453
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 12.400 13.803 13.803 13.974 14.264 14.264 14.280 14.245 14.245 14.411 14.454 14.454 14.209 14.195 14.414 14.460 14.347 14.449 14.471
QCISD(T) 12.400 13.796 13.796 13.970 14.262 14.262 14.281 14.243 14.243 14.427 14.476 14.476 14.210 14.191 14.433 14.487 14.358 14.474 14.500
QCISD(TQ)   13.794 13.795 13.970 13.475 13.492 14.284 14.241 14.244 14.430     14.210 14.189 14.418   14.356    
Coupled Cluster CCD 12.400 13.804 13.804 13.972 14.271 14.271 14.283 14.251 14.251 14.419 14.458 14.458 14.211 14.203 14.420   14.350 14.453  
CCSD   13.803 13.803 13.973 14.264 14.264 14.279 14.245 14.245 14.411   14.454 14.208 14.195 14.414 14.461     14.471
CCSD=FULL   13.804 13.804 13.973 14.269 14.269 14.285 14.256 14.256 14.421 14.475 14.475 14.219 14.198 14.432 14.487 14.350 14.467 14.498
CCSD(T)   13.796 13.796 13.970 14.262 14.262 14.281 14.243 14.243 14.427 14.476   14.210 14.191 14.433 14.487 14.357 14.474 14.500
CCSD(T)=FULL   13.796 13.796 13.969 14.267 14.267   14.253 14.253 14.436 14.496 14.496 14.219 14.195 14.449 14.512 14.360 14.491 14.525
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 14.116 13.992 14.003 13.896 14.038 14.026
ROHF 14.097 14.070 13.946 13.939 14.010 13.996
density functional LSDA 15.377 15.332 15.290 15.260 15.491 15.467
SVWN 15.377 15.332 15.290 15.260 15.491 15.467
BLYP 14.415 14.353 14.307 14.269 14.542 14.504
B1B95 14.794   14.682   14.658 14.631
B3LYP 14.640 14.575 14.524 14.481 14.728 14.696
B3LYPultrafine 14.641 14.576 14.524     14.696
B3PW91 14.852 14.787 14.726 14.679 14.859 14.829
mPW1PW91 14.851 14.781 14.722 14.671 14.827 14.797
M06-2X 15.073 15.053 14.983 14.974 14.639 14.613
PBEPBE 14.809 14.741 14.696 14.648 14.792 14.757
PBEPBEultrafine 14.809 14.741 14.696 14.648 14.792 14.757
PBE1PBE 14.845 14.773 14.719 14.666 14.790 14.760
HSEh1PBE 14.832 14.759 14.707 14.654 14.786 14.757
Moller Plesset perturbation MP2 14.121 14.375 14.081 14.332 14.130 14.123
MP2=FULL 14.121 14.375 14.081 14.332 14.128 14.124
MP3 14.029 14.323 13.999 14.281 14.053 14.047
MP4 13.976 14.264 13.953 14.223 14.004 13.998
MP4=FULL 13.976 14.264 13.953 14.223 14.003 14.000
Configuration interaction CID 13.910 14.202 13.887 14.157 13.937 13.931
CISD 13.918 14.195 13.897 14.152 13.944 13.938
Quadratic configuration interaction QCISD 13.920 14.204 13.902 14.163 13.949 13.943
QCISD(T) 13.921 14.204 13.905 14.167 13.949 13.944
QCISD(TQ) 13.920 13.550 13.904 14.165 13.945 4.160
Coupled Cluster CCD 13.912 14.211 13.891 14.168 13.941 13.936
CCSD 13.917 14.203 13.899 14.163 13.946 13.941
CCSD=FULL 13.917 14.203 13.899 14.163 13.946 13.943
CCSD(T) 13.920 14.204 13.903 14.167 13.948 13.943
CCSD(T)=FULL 13.920 14.204 13.903 14.167 13.948 13.945
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.