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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 | -110.0088039 | -110.3505000 | 0.3416961 | 0.0000000 | 110.3505000 | ||||||
cm-1 | 6207.8 | 5937.3 | 270.5 | ||||||||
eV | -2993.492 | 0.770 | -2992.722 | -3002.790 | 0.736 | -3002.054 | 9.298 | 0.034 | 9.332 | 0.000 | 3002.790 |