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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 | -297.3284196 | -297.6015477 | 0.2731281 | 0.0000000 | 297.6015477 | ||||||
cm-1 | 430.3 | 396.5 | 33.9 | ||||||||
eV | -8090.718 | 0.053 | -8090.664 | -8098.150 | 0.049 | -8098.101 | 7.432 | 0.004 | 7.436 | 0.000 | 8098.150 |