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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 | -954.0768254 | -954.4021943 | 0.3253689 | 0.0000000 | 954.4021943 | ||||||
cm-1 | 3566.7 | 3226.0 | 340.6 | ||||||||
eV | -25961.751 | 0.442 | -25961.309 | -25970.604 | 0.400 | -25970.204 | 8.854 | 0.042 | 8.896 | 0.000 | 25970.604 |