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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 | -75.3433701 | -75.7194110 | 0.3760408 | 0.0000000 | 75.7194110 | ||||||
cm-1 | 657.1 | 930.2 | -273.1 | ||||||||
eV | -2050.197 | 0.081 | -2050.116 | -2060.430 | 0.115 | -2060.315 | 10.233 | -0.034 | 10.199 | 0.000 | 2060.430 |