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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 | -112.5094388 | -113.0212153 | 0.5117765 | -112.5018135 | 0.5194018 | ||||||
cm-1 | 1361.1 | 999.2 | 361.9 | ||||||||
eV | -3061.538 | 0.169 | -3061.369 | -3075.464 | 0.124 | -3075.340 | 13.926 | 0.045 | 13.971 | -3061.330 | 14.134 |