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.
	10-Oct-2024	/Principal_dataset/3m 3m-f__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1931.49013901; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f-anion_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1929.84786157; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1931.82009796; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1931.76169591; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f-cation_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1852.86715064; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f-anion_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1850.09589109; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f-anion_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1850.06815744; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1852.02903278; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f-anion__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1849.22734042; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f-anion_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1850.32679162; Eh

Results 385381-385390 of 397032 (Search time: 0.226 seconds).