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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 | -130.1183250 | -130.4804908 | 0.3621658 | 0.0000000 | 130.4804908 | ||||||
cm-1 | 2864.1 | 2895.8 | -31.7 | ||||||||
eV | -3540.700 | 0.355 | -3540.345 | -3550.555 | 0.359 | -3550.196 | 9.855 | -0.004 | 9.851 | 0.000 | 3550.555 |