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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 | -5147.9289719 | -5148.3058806 | 0.3769087 | 0.0000000 | 5148.3058806 | ||||||
cm-1 | 162.6 | 143.8 | 18.8 | ||||||||
eV | -140082.271 | 0.020 | -140082.251 | -140092.528 | 0.018 | -140092.510 | 10.256 | 0.002 | 10.259 | 0.000 | 140092.528 |