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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 | -212.3301406 | -212.6698672 | 0.3397266 | 0.0000000 | 212.6698672 | ||||||
cm-1 | 2261.7 | 1653.8 | 607.8 | ||||||||
eV | -5777.797 | 0.280 | -5777.517 | -5787.041 | 0.205 | -5786.836 | 9.244 | 0.075 | 9.320 | 0.000 | 5787.041 |