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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 | -677.8639550 | -678.0733014 | 0.2093464 | 0.0000000 | 678.0733014 | ||||||
cm-1 | 689.7 | 608.0 | 81.7 | ||||||||
eV | -18445.616 | 0.086 | -18445.531 | -18451.313 | 0.075 | -18451.238 | 5.697 | 0.010 | 5.707 | 0.000 | 18451.313 |