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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 | -341.5118314 | -341.8548232 | 0.3429918 | 0.0000000 | 341.8548232 | ||||||
cm-1 | 2933.8 | 2866.9 | 66.8 | ||||||||
eV | -9293.010 | 0.364 | -9292.646 | -9302.343 | 0.355 | -9301.987 | 9.333 | 0.008 | 9.342 | 0.000 | 9302.343 |