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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 | -958.7325254 | -959.0399702 | 0.3074448 | 0.0000000 | 959.0399702 | ||||||
cm-1 | 3732.2 | 3334.6 | 397.6 | ||||||||
eV | -26088.439 | 0.463 | -26087.976 | -26096.805 | 0.413 | -26096.391 | 8.366 | 0.049 | 8.415 | 0.000 | 26096.805 |