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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 | -297.9985547 | -298.2714274 | 0.2728727 | 0.0000000 | 298.2714274 | ||||||
cm-1 | 427.7 | 384.6 | 43.1 | ||||||||
eV | -8108.953 | 0.053 | -8108.900 | -8116.378 | 0.048 | -8116.331 | 7.425 | 0.005 | 7.431 | 0.000 | 8116.378 |