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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 | -138.4682635 | -138.7823771 | 0.3141136 | 0.0000000 | 138.7823771 | ||||||
cm-1 | 5747.7 | 5270.3 | 477.4 | ||||||||
eV | -3767.913 | 0.713 | -3767.200 | -3776.461 | 0.653 | -3775.807 | 8.547 | 0.059 | 8.607 | 0.000 | 3776.461 |