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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 | -76.9481494 | -77.3623448 | 0.4141954 | 0.0000000 | 77.3623448 | ||||||
cm-1 | 5515.7 | 5713.7 | -198.0 | ||||||||
eV | -2093.866 | 0.684 | -2093.182 | -2105.136 | 0.708 | -2104.428 | 11.271 | -0.025 | 11.246 | 0.000 | 2105.136 |