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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 | -15.4133215 | -15.8392679 | 0.4259463 | 0.0000000 | 15.8392679 | ||||||
cm-1 | 1684.8 | 2714.1 | -1029.3 | ||||||||
eV | -419.418 | 0.209 | -419.209 | -431.008 | 0.337 | -430.672 | 11.591 | -0.128 | 11.463 | 0.000 | 431.008 |