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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 | -14.9397386 | -15.2508223 | 0.3110836 | 0.0000000 | 15.2508223 | ||||||
cm-1 | 1056.2 | 978.9 | 77.4 | ||||||||
eV | -406.531 | 0.131 | -406.400 | -414.996 | 0.121 | -414.875 | 8.465 | 0.010 | 8.475 | 0.000 | 414.996 |