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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 | -203.3421105 | -203.6939932 | 0.3518827 | 0.0000000 | 203.6939932 | ||||||
cm-1 | 2038.7 | 1705.7 | 333.0 | ||||||||
eV | -5533.220 | 0.253 | -5532.967 | -5542.795 | 0.211 | -5542.584 | 9.575 | 0.041 | 9.617 | 0.000 | 5542.795 |