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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 | -243.3408471 | -243.7165476 | 0.3757006 | 0.0000000 | 243.7165476 | ||||||
cm-1 | 3035.8 | 4005.3 | -969.5 | ||||||||
eV | -6621.641 | 0.376 | -6621.265 | -6631.865 | 0.497 | -6631.368 | 10.223 | -0.120 | 10.103 | 0.000 | 6631.865 |