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-anion_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1929.58655568; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f-cation__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1932.08641854; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f-cation_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1932.66007046; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f-cation_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1932.66257114; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f-cation_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1932.58907108; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f-anion_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1929.74151840; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1931.82086939; Eh
	10-Oct-2024	/Principal_dataset/3l 3l-f-anion_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1963.33034674; Eh
	10-Oct-2024	/Principal_dataset/3l 3l-f-anion_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1963.30256692; Eh
	10-Oct-2024	/Principal_dataset/3l 3l-f_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1965.25887785; Eh

Results 384031-384040 of 397199 (Search time: 0.209 seconds).