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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 | -74.5540760 | -74.8941071 | 0.3400311 | 0.0000000 | 74.8941071 | ||||||
cm-1 | 540.5 | 906.8 | -366.4 | ||||||||
eV | -2028.720 | 0.067 | -2028.653 | -2037.972 | 0.112 | -2037.860 | 9.253 | -0.045 | 9.207 | 0.000 | 2037.972 |