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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 | -2648.5317701 | -2648.9142456 | 0.3824755 | 0.0000000 | 2648.9142456 | ||||||
cm-1 | 444.5 | 351.2 | 93.3 | ||||||||
eV | -72070.215 | 0.055 | -72070.160 | -72080.622 | 0.044 | -72080.579 | 10.408 | 0.012 | 10.419 | 0.000 | 72080.622 |