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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 | -2174.3217088 | -2174.5891544 | 0.2674456 | 0.0000000 | 2174.5891544 | ||||||
cm-1 | 408.6 | 350.1 | 58.5 | ||||||||
eV | -59166.303 | 0.051 | -59166.252 | -59173.580 | 0.043 | -59173.537 | 7.278 | 0.007 | 7.285 | 0.000 | 59173.580 |