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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 | -289.5538030 | -289.8399635 | 0.2861605 | 0.0000000 | 289.8399635 | ||||||
cm-1 | 1052.9 | 984.6 | 68.3 | ||||||||
eV | -7879.160 | 0.131 | -7879.029 | -7886.947 | 0.122 | -7886.824 | 7.787 | 0.008 | 7.795 | 0.000 | 7886.947 |