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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 | -11.3814801 | -11.7515685 | 0.3700884 | 0.0000000 | 11.7515685 | ||||||
cm-1 | 437.4 | 457.8 | -20.5 | ||||||||
eV | -309.706 | 0.054 | -309.652 | -319.776 | 0.057 | -319.720 | 10.071 | -0.003 | 10.068 | 0.000 | 319.776 |