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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 | -1921.7899723 | -1922.0922078 | 0.3022355 | 0.0000000 | 1922.0922078 | ||||||
cm-1 | 786.7 | 823.1 | -36.4 | ||||||||
eV | -52294.565 | 0.098 | -52294.467 | -52302.789 | 0.102 | -52302.687 | 8.224 | -0.005 | 8.220 | 0.000 | 52302.789 |