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/3k 3k-f-cation	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1852.78968626; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f-anion	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1849.46748553; Eh
	10-Oct-2024	/Principal_dataset/3k 3k-f	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1852.23224909; Eh
	10-Oct-2024	/Principal_dataset/3j 3j-f-cation_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2175.78125115; Eh
	10-Oct-2024	/Principal_dataset/3j 3j-f-cation_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2175.78402581; Eh
	10-Oct-2024	/Principal_dataset/3i 3i-f-anion_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2173.01021139; Eh
	10-Oct-2024	/Principal_dataset/3i 3i-f_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2174.94313872; Eh
	10-Oct-2024	/Principal_dataset/3j 3j-f-cation__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-2175.48241584; Eh
	10-Oct-2024	/Principal_dataset/3j 3j-f_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2174.94215984; Eh
	10-Oct-2024	/Principal_dataset/3j 3j-f-anion_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2173.21965784; Eh

Results 385391-385400 of 397032 (Search time: 0.266 seconds).