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Browsing by Author Mao, Yu

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Showing results 1 to 20 of 26  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Mar-20253A1P_carbamateMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-438.056945116; Eh
thumbnail.jpeg24-Mar-2025AMP_carbamateMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-477.391013015; Eh
thumbnail.jpeg24-Mar-2025BTA_carbamateMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-402.133191732; Eh
thumbnail.jpeg24-Mar-2025CO2_with_IR_vibMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-188.667242105; Eh
thumbnail.jpeg24-Mar-2025DABT_carbamateMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-457.985903148; Eh
thumbnail.jpeg24-Mar-2025DAPP_carbamateMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-418.651134264; Eh
thumbnail.jpeg24-Mar-2025DELA_carbamateMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-402.123486673; Eh
thumbnail.jpeg24-Mar-2025DETA_carbamateMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-513.354321240; Eh
thumbnail.jpeg24-Mar-2025DMEDA_carbamateMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-457.965512873; Eh
thumbnail.jpeg24-Mar-2025EDA_carbamateMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-379.318725158; Eh
thumbnail.jpeg24-Mar-2025HCO3-_with_IR_vibMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-264.692298727; Eh
thumbnail.jpeg24-Mar-2025HPZ+_with_IR_vibMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-268.543742664; Eh
thumbnail.jpeg24-Mar-2025MDEA_carbamateMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-592.414735300; Eh
thumbnail.jpeg24-Mar-2025MEA_carbamate_with_IR_vibMao, YuGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPDEF2TZVP-398.725186502; Eh
thumbnail.jpeg24-Mar-2025MOMELA_carbamateMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-477.360756742; Eh
thumbnail.jpeg24-Mar-2025MP_carbamateMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-476.162028598; Eh
thumbnail.jpeg24-Mar-2025N-MEPDA_carbamateMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-457.977858005; Eh
thumbnail.jpeg24-Mar-2025OOCPZCOO2-_with_IR_vibMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-644.510397566; Eh
thumbnail.jpeg24-Mar-2025PD_carbamateMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-440.251953120; Eh
thumbnail.jpeg24-Mar-2025PLA_carbamateMao, YuGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2TZVP-362.801660340; Eh
Showing results 1 to 20 of 26  next >