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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 | -953.9558591 | -954.2665179 | 0.3106588 | 0.0000000 | 954.2665179 | ||||||
cm-1 | 3750.8 | 3250.1 | 500.6 | ||||||||
eV | -25958.459 | 0.465 | -25957.994 | -25966.913 | 0.403 | -25966.510 | 8.453 | 0.062 | 8.516 | 0.000 | 25966.913 |