1. Barcelona Supercomputing Center

Browsing by Subject Spin crossover

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Showing results 1 to 20 of 240  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required27-Sep-2021SCO_B3LYP_S10_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2719.13203843; Eh
Login required27-Sep-2021SCO_B3LYP_S10_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2719.13106035; Eh
Login required27-Sep-2021SCO_B3LYP_S11_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-8013.55697238; Eh
Login required27-Sep-2021SCO_B3LYP_S11_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-8013.55948049; Eh
Login required27-Sep-2021SCO_B3LYP_S12_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-4077.63918685; Eh
Login required27-Sep-2021SCO_B3LYP_S12_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-4077.63667940; Eh
Login required27-Sep-2021SCO_B3LYP_S13_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2673.37900374; Eh
Login required27-Sep-2021SCO_B3LYP_S13_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2673.37767051; Eh
Login required27-Sep-2021SCO_B3LYP_S14_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPGENECP-3460.79217869; Eh
Login required27-Sep-2021SCO_B3LYP_S14_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPGENECP-3460.79465824; Eh
Login required27-Sep-2021SCO_B3LYP_S15_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2902.52930907; Eh
Login required27-Sep-2021SCO_B3LYP_S15_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2902.52907665; Eh
Login required27-Sep-2021SCO_B3LYP_S16_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point MinimumUB3LYPDEF2TZVP-2642.48468306; Eh
Login required27-Sep-2021SCO_B3LYP_S16_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point MinimumUB3LYPDEF2TZVP-2642.48574547; Eh
Login required27-Sep-2021SCO_B3LYP_S17_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2444.58318298; Eh
Login required27-Sep-2021SCO_B3LYP_S17_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2444.58930768; Eh
Login required27-Sep-2021SCO_B3LYP_S18_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2832.28701106; Eh
Login required27-Sep-2021SCO_B3LYP_S18_HS_OLDVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2832.25073305; Eh
Login required27-Sep-2021SCO_B3LYP_S18_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2832.28799400; Eh
Login required27-Sep-2021SCO_B3LYP_S18_LS_OLDVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point MinimumUB3LYPDEF2TZVP-2832.23878577; Eh
Showing results 1 to 20 of 240  next >