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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 | -138.4383697 | -138.7531610 | 0.3147914 | 0.0000000 | 138.7531610 | ||||||
cm-1 | 5672.4 | 5199.8 | 472.6 | ||||||||
eV | -3767.100 | 0.703 | -3766.396 | -3775.666 | 0.645 | -3775.021 | 8.566 | 0.059 | 8.625 | 0.000 | 3775.666 |