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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 | -299.5914181 | -299.8817458 | 0.2903277 | 0.0000000 | 299.8817458 | ||||||
cm-1 | 405.3 | 356.0 | 49.2 | ||||||||
eV | -8152.297 | 0.050 | -8152.247 | -8160.197 | 0.044 | -8160.153 | 7.900 | 0.006 | 7.906 | 0.000 | 8160.197 |