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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 | -7.2720519 | -7.6436628 | 0.3716110 | 0.0000000 | 7.6436628 | ||||||
cm-1 | 2713.1 | 2685.2 | 27.9 | ||||||||
eV | -197.883 | 0.336 | -197.546 | -207.995 | 0.333 | -207.662 | 10.112 | 0.003 | 10.116 | 0.000 | 207.995 |