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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 | -739.3216891 | -739.6160538 | 0.2943647 | 0.0000000 | 739.6160538 | ||||||
cm-1 | 429.3 | 364.9 | 64.5 | ||||||||
eV | -20117.966 | 0.053 | -20117.913 | -20125.976 | 0.045 | -20125.931 | 8.010 | 0.008 | 8.018 | 0.000 | 20125.976 |