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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 | -323.6240052 | -324.1814630 | 0.5574578 | 0.0000000 | 324.1814630 | ||||||
cm-1 | 1964.3 | 2486.3 | -522.0 | ||||||||
eV | -8806.257 | 0.244 | -8806.013 | -8821.426 | 0.308 | -8821.118 | 15.169 | -0.065 | 15.104 | 0.000 | 8821.426 |