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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 | -398.1999448 | -398.5787094 | 0.3787646 | 0.0000000 | 398.5787094 | ||||||
cm-1 | 1260.9 | 1297.9 | -37.1 | ||||||||
eV | -10835.572 | 0.156 | -10835.415 | -10845.878 | 0.161 | -10845.717 | 10.307 | -0.005 | 10.302 | 0.000 | 10845.878 |