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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 | -138.9125041 | -139.3771391 | 0.4646350 | 0.0000000 | 139.3771391 | ||||||
cm-1 | 7008.8 | 8360.9 | -1352.2 | ||||||||
eV | -3780.001 | 0.869 | -3779.132 | -3792.645 | 1.037 | -3791.608 | 12.643 | -0.168 | 12.476 | 0.000 | 3792.645 |