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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 | -138.8072346 | -139.1417207 | 0.3344860 | 0.0000000 | 139.1417207 | ||||||
cm-1 | 5714.5 | 5195.8 | 518.7 | ||||||||
eV | -3777.137 | 0.709 | -3776.428 | -3786.239 | 0.644 | -3785.595 | 9.102 | 0.064 | 9.166 | 0.000 | 3786.239 |