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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 | -15.4644644 | -15.8823195 | 0.4178552 | 0.0000000 | 15.8823195 | ||||||
cm-1 | 1805.7 | 2751.7 | -946.0 | ||||||||
eV | -420.809 | 0.224 | -420.586 | -432.180 | 0.341 | -431.839 | 11.370 | -0.117 | 11.253 | 0.000 | 432.180 |