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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 | -94.1514106 | -94.5177570 | 0.3663464 | 0.0000000 | 94.5177570 | ||||||
cm-1 | 7970.7 | 8779.0 | -808.3 | ||||||||
eV | -2561.990 | 0.988 | -2561.002 | -2571.959 | 1.088 | -2570.871 | 9.969 | -0.100 | 9.869 | 0.000 | 2571.959 |