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Browsing by Author Hölter, Niklas

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Showing results 1 to 20 of 211  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
Login required1-Feb-20261a_S0_OptHölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile)-362.83815726108770; Eh
thumbnail.jpeg29-Sep-20251a_S0_spHölter, NiklasOrca; 6.0.1; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-654.26996758399434; Eh
Login required1-Feb-20261a_S0_SpHölter, NiklasOrca; 6.0.1; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-362.87078483768943; 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
Login required1-Feb-20261a_T1_OptHölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile)-362.73258982848506; Eh
Login required1-Feb-20261a_T1_SpHölter, NiklasOrca; 6.0.1; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-362.76695960706968; Eh
thumbnail.jpeg1-Dec-20252a_OSSHölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization; Single pointDFT; DFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-654.16880710447651; -654.22737873220092; 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
Login required1-Feb-20262aa_S0_OptHölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile)-364.02972456620671; Eh
Login required1-Feb-20262aa_S0_SpHölter, NiklasOrca; 6.0.1; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-364.06669215166494; Eh
Login required1-Feb-20262aa_T1_OptHölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile)-363.91833827255653; Eh
Login required1-Feb-20262aa_T1_SpHölter, NiklasOrca; 6.0.1; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-363.95329099610024; Eh
Login required1-Feb-20262ab_S0_OptHölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile)-364.03611480725931; Eh
Login required1-Feb-20262ab_S0_SpHölter, NiklasOrca; 6.0.1; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-364.07001351088451; Eh
Login required1-Feb-20262ac_S0_OptHölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile)-364.02908267450096; Eh
thumbnail.jpeg29-Sep-20252av_MD_InitializationHölter, NiklasGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-311++G(D,P)-764.575414882; Eh
Showing results 1 to 20 of 211  next >