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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 | -94.2897807 | -94.6516578 | 0.3618771 | 0.0000000 | 94.6516578 | ||||||
cm-1 | 7683.2 | 8464.8 | -781.6 | ||||||||
eV | -2565.755 | 0.953 | -2564.803 | -2575.603 | 1.050 | -2574.553 | 9.847 | -0.097 | 9.750 | 0.000 | 2575.603 |