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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 | -94.3184751 | -94.6774737 | 0.3589986 | 0.0000000 | 94.6774737 | ||||||
cm-1 | 7911.5 | 8713.3 | -801.8 | ||||||||
eV | -2566.536 | 0.981 | -2565.555 | -2576.305 | 1.080 | -2575.225 | 9.769 | -0.099 | 9.669 | 0.000 | 2576.305 |