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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 | -25.9481530 | -26.3356090 | 0.3874560 | 0.0000000 | 26.3356090 | ||||||
cm-1 | 2825.5 | 2862.5 | -36.9 | ||||||||
eV | -706.085 | 0.350 | -705.735 | -716.628 | 0.355 | -716.273 | 10.543 | -0.005 | 10.539 | 0.000 | 716.628 |