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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 | -30.2703612 | -30.6032550 | 0.3328938 | 0.0000000 | 30.6032550 | ||||||
cm-1 | 5689.4 | 5257.6 | 431.9 | ||||||||
eV | -823.698 | 0.705 | -822.993 | -832.757 | 0.652 | -832.105 | 9.059 | 0.054 | 9.112 | 0.000 | 832.757 |