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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 | -14.9411036 | -15.2523729 | 0.3112692 | 0.0000000 | 15.2523729 | ||||||
cm-1 | 1059.4 | 980.0 | 79.4 | ||||||||
eV | -406.568 | 0.131 | -406.437 | -415.038 | 0.121 | -414.917 | 8.470 | 0.010 | 8.480 | 0.000 | 415.038 |