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/3l 3l-f-cation_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1966.37747341; Eh
	10-Oct-2024	/Principal_dataset/3l 3l-f-cation_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1966.33317488; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f-cation	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1932.32539782; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f-anion	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1929.02005444; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1931.71202443; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f-anion_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1850.07763124; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f-cation_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1852.85979325; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1852.02196436; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f-cation_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1853.12371673; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1851.97629040; Eh

Results 384711-384720 of 397032 (Search time: 0.208 seconds).