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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 | -2862.8749494 | -2863.1428237 | 0.2678743 | 0.0000000 | 2863.1428237 | ||||||
cm-1 | 252.0 | 199.8 | 52.2 | ||||||||
eV | -77902.789 | 0.031 | -77902.758 | -77910.078 | 0.025 | -77910.054 | 7.289 | 0.006 | 7.296 | 0.000 | 77910.078 |