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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 | -15.4431286 | -15.8591555 | 0.4160269 | 0.0000000 | 15.8591555 | ||||||
cm-1 | 1737.3 | 2806.4 | -1069.1 | ||||||||
eV | -420.229 | 0.215 | -420.014 | -431.550 | 0.348 | -431.202 | 11.321 | -0.133 | 11.188 | 0.000 | 431.550 |