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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 | -558.6987432 | -559.1434340 | 0.4446907 | 0.0000000 | 559.1434340 | ||||||
cm-1 | 405.5 | 374.4 | 31.1 | ||||||||
eV | -15202.966 | 0.050 | -15202.916 | -15215.067 | 0.046 | -15215.020 | 12.101 | 0.004 | 12.105 | 0.000 | 15215.067 |