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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 | -2572.8261813 | -2573.2449828 | 0.4188015 | 0.0000000 | 2573.2449828 | ||||||
cm-1 | 1190.6 | 1289.0 | -98.4 | ||||||||
eV | -70010.161 | 0.148 | -70010.013 | -70021.557 | 0.160 | -70021.397 | 11.396 | -0.012 | 11.384 | 0.000 | 70021.557 |