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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 | -958.6931522 | -958.9886231 | 0.2954709 | 0.0000000 | 958.9886231 | ||||||
cm-1 | 3689.9 | 3308.8 | 381.0 | ||||||||
eV | -26087.367 | 0.457 | -26086.910 | -26095.408 | 0.410 | -26094.997 | 8.040 | 0.047 | 8.087 | 0.000 | 26095.408 |