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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 | -2861.4736666 | -2861.7396331 | 0.2659665 | 0.0000000 | 2861.7396331 | ||||||
cm-1 | 253.8 | 201.8 | 52.0 | ||||||||
eV | -77864.658 | 0.031 | -77864.627 | -77871.896 | 0.025 | -77871.871 | 7.237 | 0.006 | 7.244 | 0.000 | 77871.896 |