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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 | -14.8614966 | -15.1613089 | 0.2998123 | 0.0000000 | 15.1613089 | ||||||
cm-1 | 1074.8 | 943.5 | 131.3 | ||||||||
eV | -404.402 | 0.133 | -404.269 | -412.560 | 0.117 | -412.443 | 8.158 | 0.016 | 8.175 | 0.000 | 412.560 |