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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 | -5144.7047337 | -5145.0925680 | 0.3878343 | 0.0000000 | 5145.0925680 | ||||||
cm-1 | 180.3 | 156.4 | 23.9 | ||||||||
eV | -139994.535 | 0.022 | -139994.513 | -140005.089 | 0.019 | -140005.069 | 10.554 | 0.003 | 10.556 | 0.000 | 140005.089 |