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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 | -316.0876272 | -316.4789605 | 0.3913333 | 0.0000000 | 316.4789605 | ||||||
cm-1 | 513.5 | 492.1 | 21.4 | ||||||||
eV | -8601.182 | 0.064 | -8601.118 | -8611.830 | 0.061 | -8611.769 | 10.649 | 0.003 | 10.651 | 0.000 | 8611.830 |