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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 | -138.3921689 | -138.7030495 | 0.3108807 | 0.0000000 | 138.7030495 | ||||||
cm-1 | 5762.6 | 5304.0 | 458.6 | ||||||||
eV | -3765.842 | 0.714 | -3765.128 | -3774.302 | 0.658 | -3773.644 | 8.459 | 0.057 | 8.516 | 0.000 | 3774.302 |