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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 | -5144.6457555 | -5145.0293080 | 0.3835525 | 0.0000000 | 5145.0293080 | ||||||
cm-1 | 165.6 | 148.3 | 17.2 | ||||||||
eV | -139992.930 | 0.021 | -139992.910 | -140003.367 | 0.018 | -140003.349 | 10.437 | 0.002 | 10.439 | 0.000 | 140003.367 |