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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 | -129.4721407 | -129.8138679 | 0.3417272 | 0.0000000 | 129.8138679 | ||||||
cm-1 | 2813.9 | 3177.3 | -363.4 | ||||||||
eV | -3523.116 | 0.349 | -3522.767 | -3532.415 | 0.394 | -3532.021 | 9.299 | -0.045 | 9.254 | 0.000 | 3532.415 |