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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 | -15.3927439 | -15.8082378 | 0.4154939 | 0.0000000 | 15.8082378 | ||||||
cm-1 | 1760.9 | 2760.2 | -999.3 | ||||||||
eV | -418.858 | 0.218 | -418.640 | -430.164 | 0.342 | -429.822 | 11.306 | -0.124 | 11.182 | 0.000 | 430.164 |