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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 | -130.0990546 | -130.4706757 | 0.3716211 | 0.0000000 | 130.4706757 | ||||||
cm-1 | 2876.6 | 2917.4 | -40.7 | ||||||||
eV | -3540.175 | 0.357 | -3539.819 | -3550.288 | 0.362 | -3549.926 | 10.112 | -0.005 | 10.107 | 0.000 | 3550.288 |