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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 | -10.4310026 | -10.8567849 | 0.4257823 | 0.0000000 | 10.8567849 | ||||||
cm-1 | 623.6 | 862.6 | -239.0 | ||||||||
eV | -283.842 | 0.077 | -283.765 | -295.428 | 0.107 | -295.321 | 11.586 | -0.030 | 11.556 | 0.000 | 295.428 |