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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 | -129.8926237 | -130.2689960 | 0.3763722 | 0.0000000 | 130.2689960 | ||||||
cm-1 | 2903.9 | 2885.8 | 18.1 | ||||||||
eV | -3534.558 | 0.360 | -3534.198 | -3544.800 | 0.358 | -3544.442 | 10.242 | 0.002 | 10.244 | 0.000 | 3544.800 |