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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 | -894.1670443 | -894.5390034 | 0.3719591 | -894.0927993 | 0.4462041 | ||||||
cm-1 | 3841.5 | 3427.1 | 414.4 | ||||||||
eV | -24331.523 | 0.476 | -24331.046 | -24341.644 | 0.425 | -24341.219 | 10.122 | 0.051 | 10.173 | -24329.502 | 12.142 |