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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 | -948.2957962 | -948.5904305 | 0.2946343 | 0.0000000 | 948.5904305 | ||||||
cm-1 | 3400.3 | 3284.8 | 115.5 | ||||||||
eV | -25804.441 | 0.422 | -25804.019 | -25812.458 | 0.407 | -25812.051 | 8.017 | 0.014 | 8.032 | 0.000 | 25812.458 |