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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 | -5144.6604077 | -5145.0441729 | 0.3837652 | 0.0000000 | 5145.0441729 | ||||||
cm-1 | 179.1 | 155.1 | 24.0 | ||||||||
eV | -139993.329 | 0.022 | -139993.307 | -140003.772 | 0.019 | -140003.753 | 10.443 | 0.003 | 10.446 | 0.000 | 140003.772 |