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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 | -953.8857538 | -954.1845081 | 0.2987543 | 0.0000000 | 954.1845081 | ||||||
cm-1 | 3581.2 | 3138.9 | 442.3 | ||||||||
eV | -25956.551 | 0.444 | -25956.107 | -25964.681 | 0.389 | -25964.292 | 8.130 | 0.055 | 8.184 | 0.000 | 25964.681 |