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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 | -243.6998076 | -244.0818008 | 0.3819931 | 0.0000000 | 244.0818008 | ||||||
cm-1 | 3180.3 | 3938.3 | -757.9 | ||||||||
eV | -6631.409 | 0.394 | -6631.015 | -6641.804 | 0.488 | -6641.315 | 10.395 | -0.094 | 10.301 | 0.000 | 6641.804 |