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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 | -75.4184822 | -75.8296342 | 0.4111520 | 0.0000000 | 75.8296342 | ||||||
cm-1 | 643.2 | 884.7 | -241.5 | ||||||||
eV | -2052.241 | 0.080 | -2052.162 | -2063.429 | 0.110 | -2063.320 | 11.188 | -0.030 | 11.158 | 0.000 | 2063.429 |