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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 | -275.1641579 | -275.3046595 | 0.1405016 | 0.0000000 | 275.3046595 | ||||||
cm-1 | 4461.4 | 2656.6 | 1804.8 | ||||||||
eV | -7487.598 | 0.553 | -7487.044 | -7491.421 | 0.329 | -7491.091 | 3.823 | 0.224 | 4.047 | 0.000 | 7491.421 |