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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 | -958.4219623 | -958.7194463 | 0.2974840 | 0.0000000 | 958.7194463 | ||||||
cm-1 | 3692.3 | 3340.1 | 352.1 | ||||||||
eV | -26079.988 | 0.458 | -26079.530 | -26088.083 | 0.414 | -26087.669 | 8.095 | 0.044 | 8.139 | 0.000 | 26088.083 |