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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 | -400.9794476 | -401.1947534 | 0.2153058 | 0.0000000 | 401.1947534 | ||||||
cm-1 | 216.7 | 335.5 | -118.7 | ||||||||
eV | -10911.206 | 0.027 | -10911.179 | -10917.064 | 0.042 | -10917.023 | 5.859 | -0.015 | 5.844 | 0.000 | 10917.064 |