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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 | -341.7759104 | -342.1250582 | 0.3491478 | 0.0000000 | 342.1250582 | ||||||
cm-1 | 445.1 | 394.0 | 51.1 | ||||||||
eV | -9300.195 | 0.055 | -9300.140 | -9309.696 | 0.049 | -9309.647 | 9.501 | 0.006 | 9.507 | 0.000 | 9309.696 |