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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 | -26.1139112 | -26.5446069 | 0.4306957 | 0.0000000 | 26.5446069 | ||||||
cm-1 | 4521.1 | 5577.8 | -1056.8 | ||||||||
eV | -710.596 | 0.561 | -710.035 | -722.315 | 0.692 | -721.624 | 11.720 | -0.131 | 11.589 | 0.000 | 722.315 |