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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 | -15.4079378 | -15.8310903 | 0.4231525 | 0.0000000 | 15.8310903 | ||||||
cm-1 | 1731.6 | 2781.4 | -1049.8 | ||||||||
eV | -419.271 | 0.215 | -419.057 | -430.786 | 0.345 | -430.441 | 11.515 | -0.130 | 11.384 | 0.000 | 430.786 |