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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 | -75.4545694 | -75.8438486 | 0.3892792 | 0.0000000 | 75.8438486 | ||||||
cm-1 | 649.6 | 903.6 | -254.0 | ||||||||
eV | -2053.223 | 0.081 | -2053.143 | -2063.816 | 0.112 | -2063.704 | 10.593 | -0.031 | 10.561 | 0.000 | 2063.816 |