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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 | -129.4432295 | -129.8038221 | 0.3605926 | 0.0000000 | 129.8038221 | ||||||
cm-1 | 3027.3 | 3032.5 | -5.2 | ||||||||
eV | -3522.329 | 0.375 | -3521.954 | -3532.142 | 0.376 | -3531.766 | 9.812 | -0.001 | 9.812 | 0.000 | 3532.142 |