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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 | -957.5235434 | -957.8211654 | 0.2976220 | 0.0000000 | 957.8211654 | ||||||
cm-1 | 3751.0 | 3384.5 | 366.5 | ||||||||
eV | -26055.541 | 0.465 | -26055.076 | -26063.639 | 0.420 | -26063.220 | 8.099 | 0.045 | 8.144 | 0.000 | 26063.639 |