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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 | -341.9977108 | -342.3650133 | 0.3673025 | 0.0000000 | 342.3650133 | ||||||
cm-1 | 2892.4 | 2839.9 | 52.5 | ||||||||
eV | -9306.231 | 0.359 | -9305.872 | -9316.226 | 0.352 | -9315.874 | 9.995 | 0.007 | 10.001 | 0.000 | 9316.226 |