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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 | -2074.7785562 | -2075.0843926 | 0.3058364 | 0.0000000 | 2075.0843926 | ||||||
cm-1 | 955.9 | 914.9 | 41.0 | ||||||||
eV | -56457.596 | 0.119 | -56457.477 | -56465.918 | 0.113 | -56465.805 | 8.322 | 0.005 | 8.327 | 0.000 | 56465.918 |