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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 | -15.4278872 | -15.8554214 | 0.4275342 | 0.0000000 | 15.8554214 | ||||||
cm-1 | 1835.2 | 2747.4 | -912.2 | ||||||||
eV | -419.814 | 0.228 | -419.587 | -431.448 | 0.341 | -431.107 | 11.634 | -0.113 | 11.521 | 0.000 | 431.448 |