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.
	28-Feb-2026	Si_9_R_1_9_R_1_9_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-427.70504711; Eh
	10-Oct-2024	/Other_optimizations 3a-f-cation_dmso_RI-SCS-MP2	Nesterov, Dmytro	Orca; 5.0.3; RELEASE	Geometry optimization	RI-SCS-MP2	aug-cc-pVTZ; aug-cc-pVQZ/C	-2307.99064506; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-anion_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1927.44692641; Eh
	10-Oct-2024	/Principal_dataset/3o 3o-f-cation_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1781.33376982; Eh
	10-Oct-2024	/Principal_dataset/3o 3o-f_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1780.48749854; Eh
	10-Oct-2024	/Principal_dataset/3f 3f-f-anion	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; AutoAux	-1964.31096956; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-cation	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1930.20665780; Eh
	10-Oct-2024	/Principal_dataset/3o 3o-f_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1780.73583428; Eh
	10-Oct-2024	/Other_optimizations 3a-f-cation_dmso_r2SCAN-3c_SMD	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	-	-	-2315.73646389; Eh
	10-Oct-2024	/Other_optimizations 3a-f-cation_dmso_r2SCAN-3c	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	-	-	-2315.58049399; Eh

Results 390531-390540 of 402373 (Search time: 0.198 seconds).