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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 | -111.3028422 | -111.7572681 | 0.4544259 | 0.0000000 | 111.7572681 | ||||||
cm-1 | 906.2 | 947.9 | -41.7 | ||||||||
eV | -3028.704 | 0.112 | -3028.592 | -3041.070 | 0.118 | -3040.952 | 12.366 | -0.005 | 12.360 | 0.000 | 3041.070 |