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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 | -27.7457588 | -28.1587832 | 0.4130245 | 0.0000000 | 28.1587832 | ||||||
cm-1 | 10834.1 | 10467.1 | 367.1 | ||||||||
eV | -755.000 | 1.343 | -753.657 | -766.239 | 1.298 | -764.942 | 11.239 | 0.046 | 11.284 | 0.000 | 766.239 |