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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 | -56.7620998 | -56.9280295 | 0.1659296 | 0.0000000 | 56.9280295 | ||||||
cm-1 | 10431.6 | 9271.7 | 1159.9 | ||||||||
eV | -1544.575 | 1.293 | -1543.282 | -1549.090 | 1.150 | -1547.941 | 4.515 | 0.144 | 4.659 | 0.000 | 1549.090 |