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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 | -416.2670143 | -416.5772242 | 0.3102099 | 0.0000000 | 416.5772242 | ||||||
cm-1 | 698.6 | 597.3 | 101.3 | ||||||||
eV | -11327.202 | 0.087 | -11327.115 | -11335.643 | 0.074 | -11335.569 | 8.441 | 0.013 | 8.454 | 0.000 | 11335.643 |