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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 | -243.3274647 | -243.7059626 | 0.3784980 | 0.0000000 | 243.7059626 | ||||||
cm-1 | 2974.5 | 3968.3 | -993.8 | ||||||||
eV | -6621.277 | 0.369 | -6620.908 | -6631.576 | 0.492 | -6631.084 | 10.299 | -0.123 | 10.176 | 0.000 | 6631.576 |