1. Barcelona Supercomputing Center

Browsing by Subject Spin crossover

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Showing results 21 to 40 of 240 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required27-Sep-2021SCO_B3LYP_S1_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-3158.38921677; Eh
Login required27-Sep-2021SCO_B3LYP_S1_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-3158.38613895; Eh
Login required27-Sep-2021SCO_B3LYP_S2_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-4399.07987151; Eh
Login required27-Sep-2021SCO_B3LYP_S2_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-4399.08958838; Eh
Login required27-Sep-2021SCO_B3LYP_S3_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2866.40564562; Eh
Login required27-Sep-2021SCO_B3LYP_S3_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2866.40794978; Eh
Login required27-Sep-2021SCO_B3LYP_S4_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2719.14867613; Eh
Login required27-Sep-2021SCO_B3LYP_S4_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2719.14748920; Eh
Login required27-Sep-2021SCO_B3LYP_S5_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2709.02048842; Eh
Login required27-Sep-2021SCO_B3LYP_S5_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2709.01959956; Eh
Login required27-Sep-2021SCO_B3LYP_S6_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-3114.14138391; Eh
Login required27-Sep-2021SCO_B3LYP_S6_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point MinimumUB3LYPDEF2TZVP-3114.14175826; Eh
Login required27-Sep-2021SCO_B3LYP_S7_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point MinimumUB3LYPDEF2TZVP-5117.50524376; Eh
Login required27-Sep-2021SCO_B3LYP_S7_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-5117.50637882; Eh
Login required27-Sep-2021SCO_B3LYP_S8_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2791.18325126; Eh
Login required27-Sep-2021SCO_B3LYP_S8_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-2791.18183607; Eh
Login required27-Sep-2021SCO_B3LYP_S9_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-3114.54441587; Eh
Login required27-Sep-2021SCO_B3LYP_S9_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVP-3114.54226762; Eh
Login required27-Sep-2021SCO_B3LYPSTAR_S10_HSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUBLYPDEF2TZVP-2706.65273811; Eh
Login required27-Sep-2021SCO_B3LYPSTAR_S10_LSVidal, DanielGaussian; 16; ES64L-G16RevB.01Single point StructureUBLYPDEF2TZVP-2706.66130708; Eh
Showing results 21 to 40 of 240 < previous   next >