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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 | -15.4431959 | -15.8589563 | 0.4157604 | 0.0000000 | 15.8589563 | ||||||
cm-1 | 1769.6 | 2811.6 | -1042.0 | ||||||||
eV | -420.231 | 0.219 | -420.011 | -431.544 | 0.349 | -431.196 | 11.313 | -0.129 | 11.184 | 0.000 | 431.544 |