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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 | -138.6057707 | -138.9325921 | 0.3268215 | 0.0000000 | 138.9325921 | ||||||
cm-1 | 5766.7 | 5311.0 | 455.8 | ||||||||
eV | -3771.655 | 0.715 | -3770.940 | -3780.548 | 0.658 | -3779.890 | 8.893 | 0.057 | 8.950 | 0.000 | 3780.548 |