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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 | -7.7886854 | -8.0773869 | 0.2887015 | 0.0000000 | 8.0773869 | ||||||
cm-1 | 198.6 | 681.3 | -482.7 | ||||||||
eV | -211.941 | 0.025 | -211.916 | -219.797 | 0.084 | -219.712 | 7.856 | -0.060 | 7.796 | 0.000 | 219.797 |