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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 | -437.8595605 | -438.2031724 | 0.3436118 | 0.0000000 | 438.2031724 | ||||||
cm-1 | 9398.6 | 9618.5 | -219.9 | ||||||||
eV | -11914.765 | 1.165 | -11913.599 | -11924.115 | 1.193 | -11922.922 | 9.350 | -0.027 | 9.323 | 0.000 | 11924.115 |