1. Barcelona Supercomputing Center

Browsing by Subject Hydrogen bonds

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 20 of 50  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg4-Jul-2024Ac-Gly-OHOliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-436.745902881; Eh
thumbnail.jpeg4-Jul-2024Ac-OHOliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-228.900221487; Eh
thumbnail.jpeg4-Jul-2024benzaldehydeOliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-345.288131368; Eh
thumbnail.jpeg4-Jul-2024benzonitrileOliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-324.223606459; Eh
thumbnail.jpeg4-Jul-2024HD-CF3Oliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-1038.57873466; Eh
thumbnail.jpeg4-Jul-2024HD-PhOliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-932.693548048; Eh
thumbnail.jpeg4-Jul-2024HD-Ph-CF3Oliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-1269.44740758; Eh
thumbnail.jpeg4-Jul-2024HD-Ph-CH3Oliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-971.977526930; Eh
thumbnail.jpeg4-Jul-2024HD-Ph-ClOliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-1392.15533465; Eh
thumbnail.jpeg4-Jul-2024HD-Ph-OMeOliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-1047.11663514; Eh
thumbnail.jpeg4-Jul-2024int1Oliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-1021.37012640; Eh
thumbnail.jpeg4-Jul-2024int10Oliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-1254.35099078; Eh
thumbnail.jpeg4-Jul-2024int1bOliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-929.888774180; Eh
thumbnail.jpeg4-Jul-2024int2Oliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-1021.36327891; Eh
thumbnail.jpeg4-Jul-2024int2bOliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-929.890872575; Eh
thumbnail.jpeg4-Jul-2024int3aOliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-1137.73216585; Eh
thumbnail.jpeg4-Jul-2024int4aOliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-1137.73651954; Eh
thumbnail.jpeg4-Jul-2024int9Oliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-1254.35602275; Eh
thumbnail.jpeg4-Jul-2024meta-TS2-benzontrileOliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization TSRM06LDEF2SVP-1233.04088576; Eh
thumbnail.jpeg4-Jul-2024meta-TS2-HD-CF3Oliveira, DanielGaussian; 16; EM64L-G16RevC.01Geometry optimization TSRM06LDEF2SVP-1947.40666771; Eh
Showing results 1 to 20 of 50  next >