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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 | -958.7297438 | -959.0341079 | 0.3043642 | 0.0000000 | 959.0341079 | ||||||
cm-1 | 3716.1 | 3328.7 | 387.4 | ||||||||
eV | -26088.363 | 0.461 | -26087.902 | -26096.645 | 0.413 | -26096.233 | 8.282 | 0.048 | 8.330 | 0.000 | 26096.645 |