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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 | -440.1400901 | -440.4817217 | 0.3416316 | 0.0000000 | 440.4817217 | ||||||
cm-1 | 484.2 | 389.6 | 94.5 | ||||||||
eV | -11976.821 | 0.060 | -11976.761 | -11986.117 | 0.048 | -11986.069 | 9.296 | 0.012 | 9.308 | 0.000 | 11986.117 |