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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 | -129.7825881 | -130.1335655 | 0.3509774 | 0.0000000 | 130.1335655 | ||||||
cm-1 | 3758.5 | 3062.2 | 696.3 | ||||||||
eV | -3531.564 | 0.466 | -3531.098 | -3541.114 | 0.380 | -3540.735 | 9.551 | 0.086 | 9.637 | 0.000 | 3541.114 |