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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 | -890.1097650 | -890.4782794 | 0.3685144 | 0.0000000 | 890.4782794 | ||||||
cm-1 | 3222.9 | 2831.9 | 391.0 | ||||||||
eV | -24221.118 | 0.400 | -24220.719 | -24231.146 | 0.351 | -24230.795 | 10.028 | 0.048 | 10.076 | 0.000 | 24231.146 |