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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 | -5142.5461754 | -5142.9198492 | 0.3736739 | 0.0000000 | 5142.9198492 | ||||||
cm-1 | 181.5 | 160.2 | 21.4 | ||||||||
eV | -139935.798 | 0.023 | -139935.775 | -139945.966 | 0.020 | -139945.946 | 10.168 | 0.003 | 10.171 | 0.000 | 139945.966 |