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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 | -958.5993828 | -958.9273050 | 0.3279222 | 0.0000000 | 958.9273050 | ||||||
cm-1 | 3821.8 | 3452.9 | 368.9 | ||||||||
eV | -26084.816 | 0.474 | -26084.342 | -26093.739 | 0.428 | -26093.311 | 8.923 | 0.046 | 8.969 | 0.000 | 26093.739 |