ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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_water_r2SCAN-3c	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	-	-	-2315.58049399; 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
10-Oct-2024	/NMR 3a-f-cation_dmso_NMR	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	-	-2316.72617271; Eh
10-Oct-2024	/Other_optimizations 3a-f-cation__14H2O	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	-	-	-3385.02653871; Eh
10-Oct-2024	/NMR TMS_dmso_NMR	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	-	-449.33946026; Eh
10-Oct-2024	/NMR TMS_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	-	-	-449.11822000; 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/3n 3n-f-cation__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-1663.22010497; Eh
10-Oct-2024	/Principal_dataset/3o 3o-f-cation_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1781.58221515; Eh

Results 384691-384700 of 397032 (Search time: 0.227 seconds).