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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 | -149.6914864 | -150.1209379 | 0.4294515 | 0.0000000 | 150.1209379 | ||||||
cm-1 | 707.8 | 693.1 | 14.7 | ||||||||
eV | -4073.312 | 0.088 | -4073.225 | -4084.998 | 0.086 | -4084.913 | 11.686 | 0.002 | 11.688 | 0.000 | 4084.998 |