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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 | -296.7366867 | -297.0828318 | 0.3461451 | 0.0000000 | 297.0828318 | ||||||
cm-1 | 399.2 | 360.9 | 38.2 | ||||||||
eV | -8074.616 | 0.049 | -8074.566 | -8084.035 | 0.045 | -8083.990 | 9.419 | 0.005 | 9.424 | 0.000 | 8084.035 |