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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 | -108.9881272 | -109.5684291 | 0.5803018 | -108.9876465 | 0.5807826 | ||||||
cm-1 | 1127.1 | 1184.1 | -57.0 | ||||||||
eV | -2965.718 | 0.140 | -2965.578 | -2981.509 | 0.147 | -2981.362 | 15.791 | -0.007 | 15.784 | -2965.705 | 15.804 |