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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 | -75.3525799 | -75.8015887 | 0.4490089 | 0.0000000 | 75.8015887 | ||||||
cm-1 | 647.4 | 845.4 | -198.0 | ||||||||
eV | -2050.448 | 0.080 | -2050.368 | -2062.666 | 0.105 | -2062.561 | 12.218 | -0.025 | 12.194 | 0.000 | 2062.666 |