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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 | -896.6124802 | -896.9749744 | 0.3624942 | 0.0000000 | 896.9749744 | ||||||
cm-1 | 3776.8 | 3182.8 | 594.1 | ||||||||
eV | -24398.066 | 0.468 | -24397.598 | -24407.930 | 0.395 | -24407.536 | 9.864 | 0.074 | 9.938 | 0.000 | 24407.930 |