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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 | -1925.2205003 | -1925.5279383 | 0.3074380 | 0.0000000 | 1925.5279383 | ||||||
cm-1 | 565.9 | 753.5 | -187.7 | ||||||||
eV | -52387.914 | 0.070 | -52387.844 | -52396.280 | 0.093 | -52396.186 | 8.366 | -0.023 | 8.343 | 0.000 | 52396.280 |