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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 | -957.1459296 | -957.4586153 | 0.3126857 | 0.0000000 | 957.4586153 | ||||||
cm-1 | 3602.5 | 3229.3 | 373.2 | ||||||||
eV | -26045.265 | 0.447 | -26044.819 | -26053.774 | 0.400 | -26053.374 | 8.509 | 0.046 | 8.555 | 0.000 | 26053.774 |