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Calculated Ionization Energy for CH2NH (Methanimine)

20 09 09 14 00
Experimental Ionization Energy is 9.97 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
composite G2 9.890
G3 9.839
G3B3 9.835
G4 9.837
CBS-Q 9.833

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-pVDZ daug-cc-pVTZ
hartree fock HF 6.528 7.970 7.970 8.061 8.363 8.340 8.442 8.403 8.390 8.334 8.463 8.417 8.354 8.418 8.443 8.479 8.455 8.455 8.476 8.455
density functional BLYP 8.225 9.124 9.124 9.247 9.471 9.452 9.653 9.570 9.554 9.418 9.664 9.623 9.449 9.598   9.681 9.663   9.680 9.663
B1B95 8.342 9.270 9.270 9.384 9.584 9.794 9.742 9.863 9.671 9.577 9.701 9.660 9.601 9.651   9.723 9.697     9.696
B3LYP 8.357 9.308 9.308 9.425 9.664 9.644 9.811 9.747 9.730 9.612 9.824 9.784 9.642 9.767 9.802 9.841 9.822 9.822 9.839 9.821
B3LYPultrafine   9.308     9.664 9.644 9.811 9.747   9.612 9.824 9.784 9.643 9.767   9.840 9.822   9.839 9.821
B3PW91 8.389 9.340 9.340 9.425 9.664 9.643 9.773 9.728 9.710 9.614 9.779 9.741 9.642 9.731   9.799 9.774   9.797 9.774
mPW1PW91 8.331 9.277 9.301 9.382 9.599 9.576 9.709 9.660 9.665 9.573 9.738 9.701 9.580 9.665   9.760 9.734   9.758 9.734
M06-2X 8.392 9.433 9.433 9.507 9.779 9.749 9.876 9.854 9.833 9.736 9.916 9.868 9.747 9.878   9.904 9.920   9.903 9.919
PBEPBE 8.315 9.249 9.248 9.344 9.569 9.546 9.715 9.646 9.627 9.519 9.722 9.683 9.549 9.664   9.744 9.723   9.743 9.722
PBEPBEultrafine   9.248     9.569 9.546 9.715 9.646   9.519 9.722 9.683 9.549 9.664   9.744 9.723   9.743 9.722
PBE1PBE 8.267 9.264 9.264 9.352 9.592 9.592 9.702 9.652 9.633 9.544 9.710 9.673 9.572 9.661   9.732 9.708   9.730 9.708
HSEh1PBE 8.263 9.257 9.257 9.343 9.584 9.561 9.697 9.646 9.627 9.533 9.703 9.668 9.562 9.655   9.724 9.701   9.722 9.701
TPSSh 8.330 9.268 9.268 9.329 9.550 9.527 9.661 9.614 9.593 9.496 9.664 9.636 9.521 9.619 9.651 9.681 9.666 9.669 9.679 9.667
wB97X-D 8.345 9.315 9.315 9.419 9.670 9.654 9.786 9.727 9.712 9.625 9.784 9.735 9.652 9.723 9.754 9.808 9.765   9.806 9.765
B97D3 8.418 9.277 9.277 9.368 9.586 9.567 9.724 9.653 9.636 9.532 9.720 9.688 9.567 9.663 9.698 9.746 9.717 9.719 9.744 9.717
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 7.711 9.097 9.097 9.327 9.681 9.770 9.943 9.779 9.897 9.894 10.149 9.939 9.815 10.108 10.216 10.104 10.207 10.257 10.108 10.211
MP2=FULL 7.712 9.098 9.098 9.328 9.678 9.767 9.940 9.779 9.896 9.878 10.139 9.938 9.815 10.091 10.204 10.103 10.186 10.244 10.107 10.187
MP3         9.509   9.559       9.942 9.743 9.655 9.907         9.918 9.993
MP3=FULL   8.954 8.954 9.155 9.505 9.603 9.750 9.589 9.712 9.718 9.932 9.741 9.654 9.890   9.912 9.971   9.916  
MP4   9.025     9.575       9.808   10.059 9.853 9.718 10.015   10.007 10.111   10.008 10.115
MP4=FULL   9.025     9.571       9.808   10.050   9.716 9.997   10.004 10.090   10.005  
B2PLYP 7.986 9.118 9.118 9.268 9.556 9.569 9.738 9.641   9.587 9.812 9.718 9.584 9.758   9.808 9.827   9.809 9.827
B2PLYP=FULL 7.986 9.118 9.118 9.268 9.556 9.569 9.737 9.641 9.666 9.584 9.810 9.718 9.584 9.754   9.808 9.822   9.808 9.823
B2PLYP=FULLultrafine 7.986 9.118 9.118 9.268   9.569 9.737 9.641 9.666 9.584 9.810 9.718 9.584 9.754   9.808 9.822   9.808 9.823
Configuration interaction CID   8.829 8.829 9.011       9.400         9.434 9.639         9.659  
CISD   8.709 8.709 8.879 9.247     9.324     9.608   9.357 9.574         9.580  
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   8.730 8.730 8.911 9.320 9.417 9.566 9.409 9.525 9.533 9.748 9.561 9.454 9.711   9.702 9.790   9.704 9.792
QCISD(T)         9.367     9.470     9.838 9.634 9.513 9.798   9.785     9.788  
QCISD(T)=FULL         9.364   9.624       9.832   9.512 9.784 9.884 9.783 9.871   9.786 9.869
Coupled Cluster CCD   8.972 8.972 9.174 9.512 9.602 9.748 9.595 9.707 9.712 9.921 9.738 9.643 9.886   9.892     9.896  
CCSD         9.333 9.431 9.578 9.422 9.538 9.546 9.760 9.572 9.469 9.723   9.715 9.801   9.717  
CCSD=FULL         9.330         9.535 9.753 9.572 9.468 9.710 9.801 9.713 9.787      
CCSD(T)         9.375 9.479 9.637 9.478 9.599 9.609 9.848 9.642 9.521   9.899 9.793 9.895   9.796 9.898
CCSD(T)=FULL         9.372           9.841 9.641 9.520 9.793     9.880 9.925 9.791 9.881
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-pVDZ 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 8.070 8.389 8.106 8.417 8.103 8.105     8.438
density functional BLYP                 9.632
B1B95                 9.676
B3LYP 9.407 9.658 9.483 9.714 9.486 9.483     9.796
B3LYPultrafine                 9.796
B3PW91                 9.753
mPW1PW91                 9.713
M06-2X                 9.889
PBEPBE                 9.694
PBEPBEultrafine                 9.694
PBE1PBE                 9.686
HSEh1PBE                 9.680
TPSSh                 9.645
wB97X-D 9.360 9.628 9.433 9.678 9.451 9.449     9.750
B97D3                 9.695
Moller Plesset perturbation MP2 9.392 9.765 9.510 9.839 9.455 9.463     10.144
MP2=FULL                 10.140
MP3                 9.938
MP3=FULL                 9.934
MP4=FULL                 10.045
B2PLYP                 9.789
B2PLYP=FULL                 9.789
B2PLYP=FULLultrafine                 9.789
Configuration interaction CID                 9.666
CISD                 9.601
Quadratic configuration interaction QCISD                 9.740
QCISD(T)                 9.830
QCISD(T)=FULL                 9.828
Coupled Cluster CCD                 9.916
CCSD                 9.752
CCSD=FULL                 9.751
CCSD(T)                 9.839
CCSD(T)=FULL                 9.837
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.