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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 | -2861.2958489 | -2861.5577842 | 0.2619353 | 0.0000000 | 2861.5577842 | ||||||
cm-1 | 248.2 | 195.3 | 52.9 | ||||||||
eV | -77859.820 | 0.031 | -77859.789 | -77866.947 | 0.024 | -77866.923 | 7.128 | 0.007 | 7.134 | 0.000 | 77866.947 |