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Showing results 1 to 20 of 26  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Oct-2022S1Katzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-1448.46289009; -1450.12816998; Eh; Eh
thumbnail.jpeg6-Oct-2022S10Katzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-2559.26081758; -2561.08781798; Eh; Eh
thumbnail.jpeg6-Oct-2022S10_tripKatzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-2559.13937308; -2561.00908686; Eh; Eh
thumbnail.jpeg6-Oct-2022S11Katzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-2594.21045784; -2596.10415604; Eh; Eh
thumbnail.jpeg6-Oct-2022S11_tripKatzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-2594.11314676; -2595.99533170; Eh; Eh
thumbnail.jpeg6-Oct-2022S12Katzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-1176.56139654; -1177.92871699; Eh; Eh
thumbnail.jpeg6-Oct-2022S12_tripKatzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-1176.45636329; -1177.81977500; Eh; Eh
thumbnail.jpeg6-Oct-2022S1_tripKatzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-1448.40173041; -1450.01815338; Eh; Eh
thumbnail.jpeg6-Oct-2022S2Katzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-1771.54287793; -1773.30458081; Eh; Eh
thumbnail.jpeg6-Oct-2022S2_tripKatzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-1771.43179280; -1773.22028388; Eh; Eh
thumbnail.jpeg6-Oct-2022S3Katzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-1336.40757730; -1337.98332726; Eh; Eh
thumbnail.jpeg6-Oct-2022S3_tripKatzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-1336.36429369; -1337.90286430; Eh; Eh
thumbnail.jpeg6-Oct-2022S4Katzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-1411.62471903; -1413.21997853; Eh; Eh
thumbnail.jpeg6-Oct-2022S4_tripKatzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-1411.51296443; -1413.14255710; Eh; Eh
thumbnail.jpeg6-Oct-2022S5Katzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-1450.89447770; -1452.52908716; Eh; Eh
thumbnail.jpeg6-Oct-2022S5_tripKatzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-1450.78009265; -1452.44706849; Eh; Eh
thumbnail.jpeg6-Oct-2022S6Katzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-1667.82737567; -1669.49677499; Eh; Eh
thumbnail.jpeg6-Oct-2022S6_tripKatzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-1667.70797084; -1669.41790926; Eh; Eh
thumbnail.jpeg6-Oct-2022S7Katzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-1946.56275972; -1948.81384895; Eh; Eh
thumbnail.jpeg6-Oct-2022S7_tripKatzenburg, FelixOrca; 5.0.3; RELEASEGeometry optimization Minimum; Single pointUKS; UKSdef2-SVP; def2-TZVPP-1946.45901072; -1948.72893049; Eh; Eh
Showing results 1 to 20 of 26  next >