ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jul-2025	/PFPeS/Pathway_EGF/Product PathwayEGF_Product_CCSDT	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-1905.96952637074082; Eh
	24-Jul-2025	/PFPeS/Pathway_EGF/TS2 PathwayEGF_TS2_CCSDT	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-1905.88154627968697; Eh
	24-Jul-2025	/PFPeS/Pathway_EGF/TS1 PathwayEGF_TS1_CCSDT	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-1905.81473023004082; Eh
	24-Jul-2025	/PFPeS/Pathway_EGF/Product PathwayEGF_Product	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1912.75894513109688; Eh
	29-Jun-2025	Cyfluthrin_CONF46_octanol	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2150.3302556; Eh
	29-Jun-2025	Cyfluthrin_CONF21_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2150.3187627; Eh
	29-Jun-2025	Cyfluthrin_CONF1_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2150.3191617; 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	/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	/PFBS/PathwayACD/Reactant PathwayACD_Reactant	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1674.80770289383918; Eh

Results 379801-379810 of 403438 (Search time: 0.242 seconds).