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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 | -99.5229285 | -99.9911543 | 0.4682258 | 0.0000000 | 99.9911543 | ||||||
cm-1 | 920.5 | 900.7 | 19.8 | ||||||||
eV | -2708.157 | 0.114 | -2708.042 | -2720.898 | 0.112 | -2720.786 | 12.741 | 0.002 | 12.744 | 0.000 | 2720.898 |