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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 | -205.2447743 | -205.6457215 | 0.4009472 | 0.0000000 | 205.6457215 | ||||||
cm-1 | 4430.2 | 4384.6 | 45.6 | ||||||||
eV | -5584.994 | 0.549 | -5584.445 | -5595.905 | 0.544 | -5595.361 | 10.910 | 0.006 | 10.916 | 0.000 | 5595.905 |