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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 | -15.4978295 | -15.9168318 | 0.4190022 | 0.0000000 | 15.9168318 | ||||||
cm-1 | 1859.0 | 2765.9 | -906.9 | ||||||||
eV | -421.717 | 0.230 | -421.487 | -433.119 | 0.343 | -432.776 | 11.402 | -0.112 | 11.289 | 0.000 | 433.119 |