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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 | -62.2775722 | -62.6861000 | 0.4085278 | 0.0000000 | 62.6861000 | ||||||
cm-1 | 528.7 | 576.5 | -47.7 | ||||||||
eV | -1694.659 | 0.066 | -1694.593 | -1705.776 | 0.071 | -1705.704 | 11.117 | -0.006 | 11.111 | 0.000 | 1705.776 |