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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 | -93.7445895 | -94.0567142 | 0.3121247 | 0.0000000 | 94.0567142 | ||||||
cm-1 | 7776.9 | 8537.7 | -760.9 | ||||||||
eV | -2550.920 | 0.964 | -2549.956 | -2559.413 | 1.059 | -2558.355 | 8.493 | -0.094 | 8.399 | 0.000 | 2559.413 |