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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 | -958.4165330 | -958.7207040 | 0.3041710 | 0.0000000 | 958.7207040 | ||||||
cm-1 | 4155.5 | 3232.3 | 923.2 | ||||||||
eV | -26079.840 | 0.515 | -26079.325 | -26088.117 | 0.401 | -26087.716 | 8.277 | 0.114 | 8.391 | 0.000 | 26088.117 |