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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 | -170.3799887 | -170.7646327 | 0.3846441 | 0.0000000 | 170.7646327 | ||||||
cm-1 | 10329.3 | 10738.1 | -408.8 | ||||||||
eV | -4636.275 | 1.281 | -4634.995 | -4646.742 | 1.331 | -4645.411 | 10.467 | -0.051 | 10.416 | 0.000 | 4646.742 |