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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 | -5147.9145313 | -5148.2909721 | 0.3764408 | 0.0000000 | 5148.2909721 | ||||||
cm-1 | 162.3 | 145.1 | 17.2 | ||||||||
eV | -140081.878 | 0.020 | -140081.858 | -140092.122 | 0.018 | -140092.104 | 10.243 | 0.002 | 10.246 | 0.000 | 140092.122 |