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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 | -2650.2039801 | -2650.5766694 | 0.3726892 | 0.0000000 | 2650.5766694 | ||||||
cm-1 | 416.1 | 341.2 | 74.9 | ||||||||
eV | -72115.718 | 0.052 | -72115.666 | -72125.859 | 0.042 | -72125.817 | 10.141 | 0.009 | 10.151 | 0.000 | 72125.859 |