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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 | -94.2449871 | -94.5946084 | 0.3496213 | 0.0000000 | 94.5946084 | ||||||
cm-1 | 7756.8 | 8443.6 | -686.8 | ||||||||
eV | -2564.537 | 0.962 | -2563.575 | -2574.050 | 1.047 | -2573.003 | 9.514 | -0.085 | 9.429 | 0.000 | 2574.050 |