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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 | -75.1063069 | -75.5526200 | 0.4463131 | 0.0000000 | 75.5526200 | ||||||
cm-1 | 1477.2 | 1747.9 | -270.8 | ||||||||
eV | -2043.747 | 0.183 | -2043.563 | -2055.891 | 0.217 | -2055.675 | 12.145 | -0.034 | 12.111 | 0.000 | 2055.891 |