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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 | -243.7822283 | -244.1695718 | 0.3873434 | 0.0000000 | 244.1695718 | ||||||
cm-1 | 2847.1 | 3908.5 | -1061.4 | ||||||||
eV | -6633.652 | 0.353 | -6633.299 | -6644.192 | 0.485 | -6643.707 | 10.540 | -0.132 | 10.409 | 0.000 | 6644.192 |