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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 | -153.0860765 | -153.4651450 | 0.3790685 | 0.0000000 | 153.4651450 | ||||||
cm-1 | 11394.2 | 11752.2 | -358.0 | ||||||||
eV | -4165.684 | 1.413 | -4164.271 | -4175.999 | 1.457 | -4174.542 | 10.315 | -0.044 | 10.271 | 0.000 | 4175.999 |