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Browsing by Subject Sulfur cations

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Showing results 1 to 20 of 46  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required4-Dec-2024/bond_orders/DDEC6 s7ssh+_isomerANierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Single point StructureRPBE1PBEDEF2TZVPP-3583.0185405; Eh
Login required4-Dec-2024/bond_orders/DDEC6 s7ssh+_isomerBNierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Single point StructureRPBE1PBEDEF2TZVPP-3583.0207035; Eh
Login required4-Dec-2024/bond_orders/Wiberg s7ssh+_isomerANierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Single point StructureRPBE1PBEDEF2TZVPP-3583.0185405; Eh
Login required4-Dec-2024/bond_orders/Wiberg ss7ssh+_isomerBNierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2TZVPP-3583.02070346; Eh
Login required4-Dec-2024/ccsd(t)_scf_energies/s7br+ s7br+_isomerANierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Single point Structure-AUG-CC-PVQZ-5355.03355503; Eh
Login required4-Dec-2024/ccsd(t)_scf_energies/s7br+ s7br+_isomerA_Nierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Single point StructureRCCSDAUG-CC-PVQZ-5356.8372559; Eh
Login required4-Dec-2024/ccsd(t)_scf_energies/s7br+ s7br+_isomerBNierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Single point Structure-AUG-CC-PVQZ-5355.04977796; Eh
Login required4-Dec-2024/ccsd(t)_scf_energies/s7sh+ s7sh+_isomerANierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Single point StructureRCCSDAUG-CC-PVTZ-3182.2878949; Eh
Login required4-Dec-2024/ccsd(t)_scf_energies/s7sh+ s7sh+_isomerBNierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Single point StructureRCCSDAUG-CC-PVTZ-3182.2877451; Eh
Login required4-Dec-2024/ccsd(t)_scf_energies/s8h+ s8h+_aug-cc-PVDZNierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Single point StructureRCCSDAUG-CC-PVDZ-3181.8166538; Eh
Login required4-Dec-2024/ccsd(t)_scf_energies/s8h+ s8h+_aug-cc-PVQZNierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Single point StructureRCCSDAUG-CC-PVQZ-3182.4212578; Eh
Login required4-Dec-2024/ccsd(t)_scf_energies/s8h+ s8h+_aug-cc-PVTZNierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Single point StructureRCCSDAUG-CC-PVTZ-3182.2855035; Eh
Login required4-Dec-2024/esp s20_20_isomerA_BNierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2TZVPP-7960.95818970; Eh
Login required4-Dec-2024/geometry_optimization/s20_2+ s20_2+_isomerA_ANierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2TZVPP-7960.95855893; Eh
Login required4-Dec-2024/geometry_optimization/s20_2+ s20_2+_isomerA_BNierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2TZVPP-7960.95818970; Eh
Login required4-Dec-2024/geometry_optimization/s20_2+ s20_2+_isomerB_BNierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2TZVPP-7960.96320645; Eh
Login required4-Dec-2024/geometry_optimization/s7br+ s7br+_isomerANierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2TZVPP-5360.11928924; Eh
Login required4-Dec-2024/geometry_optimization/s7br+ s7br+_isomerA`Nierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2TZVPP-5360.11416334; Eh
Login required4-Dec-2024/geometry_optimization/s7br+ s7br+_isomerBNierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2TZVPP-5360.11770161; Eh
Login required4-Dec-2024/geometry_optimization/s7cl+ s7cl+_isomerANierstenhöfer, Marc ChristianGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEDEF2TZVPP-3246.31454957; Eh
Showing results 1 to 20 of 46  next >