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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 | -129.8069050 | -130.1630934 | 0.3561884 | 0.0000000 | 130.1630934 | ||||||
cm-1 | 3041.5 | 3078.5 | -37.0 | ||||||||
eV | -3532.226 | 0.377 | -3531.848 | -3541.918 | 0.382 | -3541.536 | 9.692 | -0.005 | 9.688 | 0.000 | 3541.918 |