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XVII.C.1.

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 11.954
G3B3 11.967
G3MP2 14.469
G4 14.504
CBS-Q 11.902

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 8.487 10.038 10.038 10.175 10.633 10.166 10.212 10.144 10.144 10.173 13.912 13.912 13.914 10.101 10.170 10.186 10.204 10.200 10.196
ROHF 12.963 10.069 10.069 14.027 10.216 10.216 10.260 10.198 13.989 13.995 13.974 13.974 13.959 10.149 10.211 13.955 13.987 13.959 13.956
density functional LSDA 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
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 9.856 11.362 11.362 11.662 11.661 11.661 11.832 11.716 11.716 13.458 14.513 14.513 14.491 11.510 13.520 14.483 13.544 14.503 14.500
B1B95 9.828 11.270 11.270 11.490 11.501 11.501 11.626 11.513 11.513 11.504 14.597 14.599 14.583 11.424 11.552 14.576 11.605 14.592 14.584
B3LYP 10.028 11.516 11.516 11.773 5.908 11.786 11.938 11.818 11.818 11.780 11.942 14.675 14.657 11.700 11.868 14.650 11.914 11.929 11.929
B3LYPultrafine 13.431 14.507 14.507 14.679 11.786 14.657 14.717 14.637 14.637 14.619 14.675 14.675 14.657 14.572 14.638 14.650 14.691 14.663 14.660
B3PW91 9.978 11.500 11.500 11.681 11.690 11.690 11.806 11.709 11.709 11.690 14.786 14.786 14.771 11.616 11.748 14.764 11.788 14.776 14.773
mPW1PW91 9.930 11.437 11.437 11.609 11.615 11.615 11.734 11.629 11.629 11.618 14.746 14.746 14.739 11.544 11.674 14.731 11.718 14.741 14.740
M06-2X 13.453 14.452 14.452 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 9.845 11.393 14.552 14.728 11.633 11.633 13.662 13.558 13.558 13.584 13.679 14.738 14.721 14.619 13.626 14.714 14.757 14.734 14.731
PBEPBEultrafine 13.437 14.552 14.552 14.728 11.633 14.698 6.743 14.682 14.682 14.669 14.738 14.738 14.721 14.619 14.696 14.714 14.757 14.734 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 14.708 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        
Moller Plesset perturbation MP2 8.518 10.485 10.485 10.705 10.928 10.928 11.010 10.959 10.959 11.169 14.594 14.594 14.376 10.856 11.245 14.605 11.075 11.327 14.619
MP2=FULL 12.669 10.486 14.013 14.158 10.933 10.933 11.016 10.968 10.968 14.555 14.611 14.611 14.384 14.356 11.258 14.628 14.481 14.606 14.642
ROMP2 12.963 13.981 13.981 14.027 14.026 14.026 14.008 13.989 13.989 13.995 13.974 13.974 13.959 13.964 13.960 13.955 13.986 13.959 13.955
MP3 12.529 13.918 13.918 14.083 10.997 14.383 14.393 14.363 14.363 14.528 14.568 14.568 14.321 14.316 14.530 14.574 14.459 14.563 14.584
MP3=FULL         14.387   14.398                        
MP4 12.460 10.542 13.856 14.027 11.005 14.323 14.337 14.303 14.303 14.484 14.482 14.529 14.264 14.254 14.488 14.539 14.389 14.475 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 11.084 14.261 14.271 11.082 14.239 14.405 14.442 14.442 14.200 14.192 11.373 14.448 14.336 14.436 14.458
CISD 12.400 10.668 13.801 13.969 11.080 14.253 14.267 14.233 14.233 14.396 14.437 14.437 14.197 14.184 11.377 14.443 14.333 14.432 14.453
Quadratic configuration interaction QCISD 12.400 10.735 13.803 10.944 11.199 11.199 11.265 11.195 14.245 14.411 14.454 14.454 14.209 11.134 11.506 14.460 14.347 14.449 14.471
QCISD(T) 12.400 10.865 13.796 11.061 11.369 11.369 11.427 11.358 14.243 14.427 14.476 14.476 14.210 11.303 11.683 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 14.430 603.117 601.567 14.210 14.189 14.418 2100.935 14.356 1269.090 3103.948
Coupled Cluster CCD 12.400 10.736 10.736 10.946 11.203 11.203 11.266 11.195 14.251 14.419 14.458 14.458 14.211 11.137 11.501 14.465 14.350 14.453 14.475
CCSD   13.803 10.735 13.973 11.200 11.200 11.266 11.195 14.245 14.411 14.454 14.454 14.208 11.135 11.506 14.461 14.346 14.449 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)   10.864 10.864 11.061 11.371 11.371 11.428 11.359 14.243 14.427 11.748 14.476 14.210 11.304 11.685 14.487 11.519 11.769 14.500
CCSD(T)=FULL   13.796 13.796 13.969 11.373 14.267 14.217 14.253 14.253 14.436 14.496 14.496 14.219 11.306 11.692 14.512 11.521 11.776 14.525

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 10.298 10.258 10.141 10.120 10.194 10.180
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 11.660 14.735 14.682 14.643 14.658 14.631
B3LYP 11.834 11.808 11.708 11.704 11.865 11.834
B3LYPultrafine 14.641 14.576 14.524 -103.719 14.728 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 10.732 10.942 10.670 10.885 10.711 10.704
MP2=FULL 14.121 14.375 14.081 14.332 14.128 14.124
ROMP2 14.097 14.070 13.946 13.939 14.010 13.996
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.