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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 | -94.1866566 | -94.5472326 | 0.3605760 | 0.0000000 | 94.5472326 | ||||||
cm-1 | 7967.3 | 8791.1 | -823.8 | ||||||||
eV | -2562.949 | 0.988 | -2561.961 | -2572.761 | 1.090 | -2571.671 | 9.812 | -0.102 | 9.710 | 0.000 | 2572.761 |