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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 | -128.3617174 | -128.6833766 | 0.3216593 | 0.0000000 | 128.6833766 | ||||||
cm-1 | 2850.8 | 3153.8 | -303.0 | ||||||||
eV | -3492.900 | 0.353 | -3492.547 | -3501.653 | 0.391 | -3501.262 | 8.753 | -0.038 | 8.715 | 0.000 | 3501.653 |