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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 | -170.3824662 | -170.7637270 | 0.3812608 | 0.0000000 | 170.7637270 | ||||||
cm-1 | 10334.2 | 10705.8 | -371.6 | ||||||||
eV | -4636.343 | 1.281 | -4635.061 | -4646.717 | 1.327 | -4645.390 | 10.375 | -0.046 | 10.329 | 0.000 | 4646.717 |