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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -138.9286603 | -139.3790970 | 0.4504367 | 0.0000000 | 139.3790970 | ||||||
cm-1 | 7124.2 | 8336.7 | -1212.6 | ||||||||
eV | -3780.441 | 0.883 | -3779.558 | -3792.698 | 1.034 | -3791.664 | 12.257 | -0.150 | 12.107 | 0.000 | 3792.698 |