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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 | -1042.9796059 | -1043.4234428 | 0.4438368 | 0.0000000 | 1043.4234428 | ||||||
cm-1 | 122.5 | 10.3 | 112.2 | ||||||||
eV | -28380.918 | 0.015 | -28380.903 | -28392.996 | 0.001 | -28392.995 | 12.077 | 0.014 | 12.091 | 0.000 | 28392.996 |