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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 | -352.2571527 | -352.6842510 | 0.4270983 | 0.0000000 | 352.6842510 | ||||||
cm-1 | 2731.6 | 2538.2 | 193.4 | ||||||||
eV | -9585.405 | 0.339 | -9585.066 | -9597.027 | 0.315 | -9596.712 | 11.622 | 0.024 | 11.646 | 0.000 | 9597.027 |