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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 | -94.0603447 | -94.4179052 | 0.3575606 | 0.0000000 | 94.4179052 | ||||||
cm-1 | 7718.4 | 8462.0 | -743.6 | ||||||||
eV | -2559.512 | 0.957 | -2558.555 | -2569.242 | 1.049 | -2568.193 | 9.730 | -0.092 | 9.638 | 0.000 | 2569.242 |