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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 | -75.0941349 | -75.3790284 | 0.2848936 | 0.0000000 | 75.3790284 | ||||||
cm-1 | 669.0 | 875.7 | -206.7 | ||||||||
eV | -2043.415 | 0.083 | -2043.332 | -2051.168 | 0.109 | -2051.059 | 7.752 | -0.026 | 7.727 | 0.000 | 2051.168 |