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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 | -138.1004672 | -138.4151772 | 0.3147100 | -138.0701895 | 0.3449877 | ||||||
cm-1 | 5749.8 | 5275.8 | 474.0 | ||||||||
eV | -3757.905 | 0.713 | -3757.192 | -3766.469 | 0.654 | -3765.814 | 8.564 | 0.059 | 8.622 | -3757.081 | 9.388 |