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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 | -94.2755884 | -94.6371989 | 0.3616105 | 0.0000000 | 94.6371989 | ||||||
cm-1 | 7988.5 | 8808.9 | -820.4 | ||||||||
eV | -2565.369 | 0.990 | -2564.379 | -2575.209 | 1.092 | -2574.117 | 9.840 | -0.102 | 9.738 | 0.000 | 2575.209 |