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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 | -7.7395249 | -8.0176389 | 0.2781139 | 0.0000000 | 8.0176389 | ||||||
cm-1 | 185.7 | 650.4 | -464.7 | ||||||||
eV | -210.603 | 0.023 | -210.580 | -218.171 | 0.081 | -218.090 | 7.568 | -0.058 | 7.510 | 0.000 | 218.171 |