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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 | -94.0265506 | -94.3865641 | 0.3600135 | 0.0000000 | 94.3865641 | ||||||
cm-1 | 8021.4 | 8764.2 | -742.8 | ||||||||
eV | -2558.593 | 0.995 | -2557.598 | -2568.389 | 1.087 | -2567.302 | 9.796 | -0.092 | 9.704 | 0.000 | 2568.389 |