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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 | -131.3929137 | -131.7188929 | 0.3259792 | 0.0000000 | 131.7188929 | ||||||
cm-1 | 8433.6 | 8601.9 | -168.3 | ||||||||
eV | -3575.383 | 1.046 | -3574.337 | -3584.253 | 1.067 | -3583.187 | 8.870 | -0.021 | 8.849 | 0.000 | 3584.253 |