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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 | -957.8015279 | -958.1047642 | 0.3032363 | 0.0000000 | 958.1047642 | ||||||
cm-1 | 3737.1 | 3356.3 | 380.9 | ||||||||
eV | -26063.105 | 0.463 | -26062.642 | -26071.357 | 0.416 | -26070.940 | 8.251 | 0.047 | 8.299 | 0.000 | 26071.357 |