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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 | -99.6301264 | -100.1884355 | 0.5583091 | 0.0000000 | 100.1884355 | ||||||
cm-1 | 1423.8 | 1915.7 | -491.9 | ||||||||
eV | -2711.074 | 0.177 | -2710.897 | -2726.266 | 0.238 | -2726.028 | 15.192 | -0.061 | 15.131 | 0.000 | 2726.266 |