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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 | -243.3572304 | -243.7385420 | 0.3813116 | 0.0000000 | 243.7385420 | ||||||
cm-1 | 2997.5 | 3979.6 | -982.1 | ||||||||
eV | -6622.087 | 0.372 | -6621.715 | -6632.463 | 0.493 | -6631.970 | 10.376 | -0.122 | 10.254 | 0.000 | 6632.463 |