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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 | -278.1115773 | -278.6513905 | 0.5398132 | 0.0000000 | 278.6513905 | ||||||
cm-1 | 2506.8 | 2679.3 | -172.5 | ||||||||
eV | -7567.801 | 0.311 | -7567.490 | -7582.490 | 0.332 | -7582.158 | 14.689 | -0.021 | 14.668 | 0.000 | 7582.490 |