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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 | -94.1951511 | -94.5542358 | 0.3590847 | 0.0000000 | 94.5542358 | ||||||
cm-1 | 7659.3 | 8460.9 | -801.6 | ||||||||
eV | -2563.180 | 0.950 | -2562.231 | -2572.952 | 1.049 | -2571.903 | 9.771 | -0.099 | 9.672 | 0.000 | 2572.952 |