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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 | -75.4511581 | -75.8484835 | 0.3973254 | 0.0000000 | 75.8484835 | ||||||
cm-1 | 650.3 | 910.4 | -260.1 | ||||||||
eV | -2053.130 | 0.081 | -2053.050 | -2063.942 | 0.113 | -2063.829 | 10.812 | -0.032 | 10.780 | 0.000 | 2063.942 |