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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 | -896.9202754 | -897.2824944 | 0.3622189 | 0.0000000 | 897.2824944 | ||||||
cm-1 | 3748.1 | 3162.0 | 586.1 | ||||||||
eV | -24406.442 | 0.465 | -24405.977 | -24416.298 | 0.392 | -24415.906 | 9.856 | 0.073 | 9.929 | 0.000 | 24416.298 |