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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 | -187.6448288 | -188.1297506 | 0.4849218 | 0.0000000 | 188.1297506 | ||||||
cm-1 | 1699.9 | 2442.4 | -742.5 | ||||||||
eV | -5106.075 | 0.211 | -5105.865 | -5119.271 | 0.303 | -5118.968 | 13.195 | -0.092 | 13.103 | 0.000 | 5119.271 |