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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 | -170.3865145 | -170.7739425 | 0.3874280 | 0.0000000 | 170.7739425 | ||||||
cm-1 | 10313.1 | 10718.4 | -405.3 | ||||||||
eV | -4636.453 | 1.279 | -4635.174 | -4646.995 | 1.329 | -4645.666 | 10.542 | -0.050 | 10.492 | 0.000 | 4646.995 |