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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 | -5145.0884075 | -5145.4768955 | 0.3884880 | 0.0000000 | 5145.4768955 | ||||||
cm-1 | 180.7 | 165.1 | 15.7 | ||||||||
eV | -140004.976 | 0.022 | -140004.953 | -140015.547 | 0.020 | -140015.526 | 10.571 | 0.002 | 10.573 | 0.000 | 140015.547 |