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.
	29-Jun-2025	Cycloprothrin_CONF11_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2279.993273; Eh
	29-Jun-2025	Cycloprothrin_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)	-2279.993892; Eh
	24-Jul-2025	/PFPeS/Pathway_ACD/Reactant PathwayACD_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_ACD/Product PathwayACD_Product_CCSDT	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-1905.98324054124259; Eh
	24-Jul-2025	/PFPeS/Pathway_ACD/TS2 PathwayACD_TS2_CCSDT	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-1905.87438408365051; Eh
	24-Jul-2025	/PFPeS/Pathway_ACD/TS1 PathwayACD_TS1_CCSDT	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-1905.81043702265151; Eh
	24-Jul-2025	/PFPeS/Pathway_ACD/Product PathwayACD_Product	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1912.77734520295803; Eh
	24-Jul-2025	/PFPeS/Pathway_ACD/TS1 PathwayACD_TS1_IRC	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP	-1912.65780034020531; Eh
	4-Sep-2025	/26 26_tBuI_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-893.675151; Eh
	4-Sep-2025	/21 21_COOMe_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-825.7498687; Eh

Results 381161-381170 of 402241 (Search time: 0.214 seconds).