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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 | -5144.9855894 | -5145.3680867 | 0.3824973 | 0.0000000 | 5145.3680867 | ||||||
cm-1 | 167.2 | 149.9 | 17.3 | ||||||||
eV | -140002.178 | 0.021 | -140002.157 | -140012.586 | 0.019 | -140012.568 | 10.408 | 0.002 | 10.410 | 0.000 | 140012.586 |