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| Main Author: | Rzepa, Henry |
|---|---|
| Format: | Recurso digital |
| Language: | |
| Published: |
Zenodo
2026
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| Online Access: | https://doi.org/10.5281/zenodo.19970706 |
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FULYIU, Cp2ZrS4, G = -2026.472363 + ⅛S8= -398.16539925 = -2,424.63776225 DG = -11.98 => Triplet G = -2026.437602
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C2pTiS5 twist boat conformer G = -3227.124729 (-3227.141839 for chair) DG = +10.74 NBO7 NEDA TTotal Interaction (E) : -110.838
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CYPTIS4 -2828.955733 + ⅛S8= -398.16539925) = -3,227.12113225, DG = -12.99 E2PERT = 5.0 ordered by energy
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(ON)2NiS4 18e G -3360.739739+ ⅛S8= -398.16539925 = -3,758.90513825
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OBIKIU (NO)2FeS5 G = -3514.303951 DDG = -20.82 dihed 61.6 Total Interaction (E) : -105.520
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CpPReS4, G = -2325.040343 + ⅛S8= -398.16539925 = -2,723.20574225 NBO7 NEDA Total Interaction (E) : -200.470
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Cp2CrS4, G = -3023.858803 + ⅛S8= -398.16539925 = -3,422.02420225 Def2-QZVPP NBO7
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FULYIU, Cp2ZrS4, G = -2026.472363 + ⅛S8= -398.16539925 = -2,424.63776225 DG = -11.98 => Triplet G = -2026.437602
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C2pTiS5 twist boat conformer G = -3227.124729 (-3227.141839 for chair) DG = +10.74 NBO7 NEDA TTotal Interaction (E) : -110.838
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