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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 | -897.1484098 | -897.5157630 | 0.3673531 | -897.0816668 | 0.4340962 | ||||||
cm-1 | 3700.0 | 3091.6 | 608.4 | ||||||||
eV | -24412.650 | 0.459 | -24412.191 | -24422.646 | 0.383 | -24422.263 | 9.996 | 0.075 | 10.072 | -24410.834 | 11.812 |