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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 | -897.0876990 | -897.4800405 | 0.3923414 | 0.0000000 | 897.4800405 | ||||||
cm-1 | 3554.4 | 2919.7 | 634.6 | ||||||||
eV | -24410.998 | 0.441 | -24410.557 | -24421.674 | 0.362 | -24421.312 | 10.676 | 0.079 | 10.755 | 0.000 | 24421.674 |