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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 | -75.9683459 | -76.4233535 | 0.4550076 | 0.0000000 | 76.4233535 | ||||||
cm-1 | 3985.1 | 4562.5 | -577.5 | ||||||||
eV | -2067.204 | 0.494 | -2066.710 | -2079.585 | 0.566 | -2079.020 | 12.381 | -0.072 | 12.310 | 0.000 | 2079.585 |