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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 | -394.6614208 | -394.6635969 | 0.0021760 | 0.0000000 | 394.6635969 | ||||||
cm-1 | 193.5 | 149.1 | 44.5 | ||||||||
eV | -10739.283 | 0.024 | -10739.259 | -10739.343 | 0.018 | -10739.324 | 0.059 | 0.006 | 0.065 | 0.000 | 10739.343 |