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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 | -170.4912007 | -170.8796399 | 0.3884391 | 0.0000000 | 170.8796399 | ||||||
cm-1 | 10368.2 | 10749.5 | -381.3 | ||||||||
eV | -4639.302 | 1.285 | -4638.016 | -4649.871 | 1.333 | -4648.539 | 10.570 | -0.047 | 10.523 | 0.000 | 4649.871 |