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Showing results 1 to 20 of 51  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Sep-20251a_MD_InitializationHölter, NiklasGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-311++G(D,P)-654.131256754; Eh
thumbnail.jpeg29-Sep-20251a_S0_optHölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile)-654.21066877404519; Eh
thumbnail.jpeg29-Sep-20251a_S0_spHölter, NiklasOrca; 6.0.1; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-654.26996758399434; Eh
thumbnail.jpeg29-Sep-20251a_T1_conf1Hölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization Minimum; Single pointDFT; DFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-654.06497257167086; -654.17701445646514; Eh; Eh
thumbnail.jpeg29-Sep-20251a_T1_conf2Hölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization Minimum; Single pointDFT; DFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-654.03774208427694; -654.17892197827689; Eh; Eh
thumbnail.jpeg29-Sep-20252a_S0_optHölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile)-654.20517190089583; Eh
thumbnail.jpeg29-Sep-20252a_S0_spHölter, NiklasOrca; 6.0.1; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-654.26340600775484; Eh
thumbnail.jpeg29-Sep-20252av_MD_InitializationHölter, NiklasGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-311++G(D,P)-764.575414882; Eh
thumbnail.jpeg29-Sep-2025/bicycle_references REF1_optHölter, NiklasOrca; 6.1.0; RELEASEGeometry optimization MinimumDFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile)-234.58035942248682; Eh
thumbnail.jpeg29-Sep-2025/bicycle_references REF1_spHölter, NiklasOrca; 6.1.0; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-234.60520219964906; Eh
thumbnail.jpeg29-Sep-2025/bicycle_references REF2_optHölter, NiklasOrca; 6.1.0; RELEASEGeometry optimization MinimumDFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile)-234.58990721354243; Eh
thumbnail.jpeg29-Sep-2025/bicycle_references REF2_spHölter, NiklasOrca; 6.1.0; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-234.61435864075307; Eh
thumbnail.jpeg29-Sep-2025/bicycle_references REF4_optHölter, NiklasOrca; 6.1.0; RELEASEGeometry optimization MinimumDFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile)-273.88473120643312; Eh
thumbnail.jpeg29-Sep-2025/bicycle_references REF4_spHölter, NiklasOrca; 6.1.0; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-273.91428158555101; Eh
thumbnail.jpeg29-Sep-2025/bicycle_references REF5_optHölter, NiklasOrca; 6.1.0; RELEASEGeometry optimization MinimumDFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile)-273.90960341855481; Eh
thumbnail.jpeg29-Sep-2025/bicycle_references REF5_spHölter, NiklasOrca; 6.1.0; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-273.93836483626177; Eh
thumbnail.jpeg29-Sep-2025/bicycle_references REF6_optHölter, NiklasOrca; 6.1.0; RELEASEGeometry optimization MinimumDFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile)-273.90606736732099; Eh
thumbnail.jpeg29-Sep-2025/bicycle_references REF6_spHölter, NiklasOrca; 6.1.0; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-273.93476453164317; Eh
thumbnail.jpeg29-Sep-2025/bicycle_references REF7_optHölter, NiklasOrca; 6.1.0; RELEASEGeometry optimization MinimumDFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile)-313.19405141998936; Eh
thumbnail.jpeg29-Sep-2025/bicycle_references REF7_spHölter, NiklasOrca; 6.1.0; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-313.22767201524027; Eh
Showing results 1 to 20 of 51  next >