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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 | -5123.6973962 | -5124.0731265 | 0.3757303 | 0.0000000 | 5124.0731265 | ||||||
cm-1 | 184.5 | 163.5 | 21.0 | ||||||||
eV | -139422.897 | 0.023 | -139422.874 | -139433.121 | 0.020 | -139433.100 | 10.224 | 0.003 | 10.227 | 0.000 | 139433.121 |