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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 | -92.1724657 | -93.7030474 | 1.5305816 | 0.0000000 | 93.7030474 | ||||||
cm-1 | 5874.4 | 5558.7 | 315.7 | ||||||||
eV | -2508.140 | 0.728 | -2507.412 | -2549.790 | 0.689 | -2549.100 | 41.649 | 0.039 | 41.688 | 0.000 | 2549.790 |