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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 | -341.5114605 | -341.8540664 | 0.3426059 | 0.0000000 | 341.8540664 | ||||||
cm-1 | 2936.7 | 2863.0 | 73.7 | ||||||||
eV | -9292.999 | 0.364 | -9292.635 | -9302.322 | 0.355 | -9301.967 | 9.323 | 0.009 | 9.332 | 0.000 | 9302.322 |