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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 | -0.6050515 | -1.1646632 | 0.5596117 | 0.0000000 | 1.1646632 | ||||||
cm-1 | 981.8 | 2157.1 | -1175.4 | ||||||||
eV | -16.464 | 0.122 | -16.343 | -31.692 | 0.267 | -31.425 | 15.228 | -0.146 | 15.082 | 0.000 | 31.692 |