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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 | -61.7975915 | -62.0631315 | 0.2655400 | 0.0000000 | 62.0631315 | ||||||
cm-1 | 130.0 | 316.1 | -186.1 | ||||||||
eV | -1681.598 | 0.016 | -1681.582 | -1688.824 | 0.039 | -1688.785 | 7.226 | -0.023 | 7.203 | 0.000 | 1688.824 |