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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 | -588.0133410 | -588.3405032 | 0.3271622 | 0.0000000 | 588.3405032 | ||||||
cm-1 | 1993.9 | 1790.7 | 203.2 | ||||||||
eV | -16000.657 | 0.247 | -16000.410 | -16009.559 | 0.222 | -16009.337 | 8.903 | 0.025 | 8.928 | 0.000 | 16009.559 |