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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 | -946.7807697 | -947.0814409 | 0.3006712 | 0.0000000 | 947.0814409 | ||||||
cm-1 | 3336.2 | 3262.8 | 73.4 | ||||||||
eV | -25763.215 | 0.414 | -25762.801 | -25771.397 | 0.405 | -25770.992 | 8.182 | 0.009 | 8.191 | 0.000 | 25771.397 |