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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 | -75.3769927 | -75.8291036 | 0.4521109 | 0.0000000 | 75.8291036 | ||||||
cm-1 | 680.2 | 908.7 | -228.5 | ||||||||
eV | -2051.112 | 0.084 | -2051.028 | -2063.415 | 0.113 | -2063.302 | 12.303 | -0.028 | 12.274 | 0.000 | 2063.415 |