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.
	17-Jun-2026	/functional-test/CeBn PBE0-D3	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization TS	DFT	def2-TZVP	-3353.183813500; Eh
	17-Jun-2026	/functional-test/CeBn M06	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization TS	DFT	def2-TZVP	-3354.288015407; Eh
	17-Jun-2026	/angle-scan expt-angle-nbo	O'Leary, Cara; Vlaisavljevich, Bess	AMS; 2024.105; r241119	Single point	PBE	-	-945.424651; eV
	17-Jun-2026	/functional-test/UBn PBE-D3	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization Minimum	U-DFT	def-TZVP; def2-TZVP	-4084.696411543; Eh
	17-Jun-2026	/functional-test/NpBn M06-L	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization TS	U-DFT	def-TZVP; def2-TZVP	-4126.369461416; Eh
	17-Jun-2026	/functional-test/NpBn PBE0	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization	U-DFT	def-TZVP; def2-TZVP	-4122.413276080; Eh
	17-Jun-2026	/angle-scan 105-opt	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Restricted geometry optimization	U-DFT	def-TZVP; def2-TZVP	-4122.204928634; Eh
	17-Jun-2026	/angle-scan 100-opt	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Restricted geometry optimization	U-DFT	def-TZVP; def2-TZVP	-4122.204907550; Eh
	17-Jun-2026	/functional-test/UBn TPSS	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization TS	U-DFT	def-TZVP; def2-TZVP	-4088.762900327; Eh
	17-Jun-2026	/functional-test/CeBn PBE0	O'Leary, Cara; Vlaisavljevich, Bess	TURBOMOLE; 7.8.1	Geometry optimization TS	DFT	def2-TZVP	-3353.021141368; Eh

Results 402191-402200 of 402241 (Search time: 0.263 seconds).