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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 | -94.1921800 | -94.5572500 | 0.3650700 | 0.0000000 | 94.5572500 | ||||||
cm-1 | 7993.2 | 8791.5 | -798.3 | ||||||||
eV | -2563.100 | 0.991 | -2562.109 | -2573.034 | 1.090 | -2571.944 | 9.934 | -0.099 | 9.835 | 0.000 | 2573.034 |