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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 | -298.5187973 | -298.8298845 | 0.3110872 | 0.0000000 | 298.8298845 | ||||||
cm-1 | 395.9 | 353.3 | 42.6 | ||||||||
eV | -8123.110 | 0.049 | -8123.061 | -8131.575 | 0.044 | -8131.531 | 8.465 | 0.005 | 8.470 | 0.000 | 8131.575 |