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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 | -5142.7632968 | -5143.1460953 | 0.3827985 | 0.0000000 | 5143.1460953 | ||||||
cm-1 | 180.6 | 160.1 | 20.5 | ||||||||
eV | -139941.706 | 0.022 | -139941.684 | -139952.123 | 0.020 | -139952.103 | 10.416 | 0.003 | 10.419 | 0.000 | 139952.123 |