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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 | -170.1371160 | -170.5377030 | 0.4005870 | 0.0000000 | 170.5377030 | ||||||
cm-1 | 11405.4 | 12004.2 | -598.8 | ||||||||
eV | -4629.666 | 1.414 | -4628.252 | -4640.567 | 1.488 | -4639.079 | 10.901 | -0.074 | 10.826 | 0.000 | 4640.567 |