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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 | -5145.3774148 | -5145.7592599 | 0.3818451 | 0.0000000 | 5145.7592599 | ||||||
cm-1 | 170.2 | 156.9 | 13.2 | ||||||||
eV | -140012.840 | 0.021 | -140012.819 | -140023.230 | 0.019 | -140023.211 | 10.391 | 0.002 | 10.392 | 0.000 | 140023.230 |