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Browsing by Author Lemmens, Shannon

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jul-2025	/PFBS/PathwayACD/Intermediate PathwayACD_Intermediate	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1674.84550666318160; Eh
24-Jul-2025	/PFBS/PathwayACD/Product PathwayACD_Product	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1674.98078551415506; Eh
24-Jul-2025	/PFBS/PathwayACD/Reactant PathwayACD_Reactant	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1674.80770289383918; Eh
24-Jul-2025	/PFBS/PathwayACD/TS1 PathwayACD_TS1	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1674.80770289383918; Eh
24-Jul-2025	/PFBS/PathwayACD/TS2 PathwayACD_TS2	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-TZVPP; def2/J	-1674.90420862172323; Eh
24-Jul-2025	/PFHpS/PathwayACD/Intermediate PathwayACD_Intermediate	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-2388.22172723750555; Eh
24-Jul-2025	/PFHpS/PathwayACD/Product PathwayACD_Product	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-2388.36636867626066; Eh
24-Jul-2025	/PFHpS/PathwayACD/Reactant PathwayACD_Reactant	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-2388.18320951782016; Eh
24-Jul-2025	/PFHpS/PathwayACD/TS1 PathwayACD_TS1	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-TZVPP; def2/J	-2388.25311692987407; Eh
24-Jul-2025	/PFHpS/PathwayACD/TS2 PathwayACD_TS2	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-TZVPP; def2/J	-2388.28900533392743; Eh
24-Jul-2025	/PFHxS/PathwayACD/Intermediate PathwayACD_Intermediate	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-2150.43003380864639; Eh
24-Jul-2025	/PFHxS/PathwayACD/Product PathwayACD_Product	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-2150.57227694364383; Eh
24-Jul-2025	/PFHxS/PathwayACD/Reactant PathwayACD_Reactant	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-2150.39152971687190; Eh
24-Jul-2025	/PFHxS/PathwayACD/TS1 PathwayACD_TS1	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-TZVPP; def2/J	-2150.45780160516597; Eh
24-Jul-2025	/PFHxS/PathwayACD/TS2 PathwayACD_TS2	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-TZVPP; def2/J	-2150.49627076786101; Eh
24-Jul-2025	/PFPeS/Pathway_AB/Product PathwayAB_Product	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1912.75940354727391; Eh
24-Jul-2025	/PFPeS/Pathway_AB/Product PathwayAB_Product_CCSDT	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-1905.96889664407036; Eh
24-Jul-2025	/PFPeS/Pathway_AB/Reactant PathwayAB_Reactant	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1912.76141884254389; Eh
24-Jul-2025	/PFPeS/Pathway_AB/Reactant PathwayAB_Reactant_CCSDT	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-1905.97901202654475; Eh
24-Jul-2025	/PFPeS/Pathway_AB/TS PathwayAB_TS	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-TZVPP; def2/J	-1912.65524007867884; Eh

Showing results 1 to 20 of 149 next >