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	P2_dH_reaction_OTf_anion_CF3O3S_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 6.0.1; RELEASE	Geometry optimization	DFT	-	-959.99084858272829; Eh
	28-Feb-2026	P2_dH_Ph3P_Ph3P+2_PPh3_C18H15P_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 6.0.1; RELEASE	Single point Minimum	DFT	-	-1034.37648605546678; Eh
	28-Feb-2026	P2_dH_Ph3P_Ph3P+2_PPh3_C18H15P_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 6.0.1; RELEASE	Geometry optimization	DFT	-	-1034.37647828000922; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f-anion_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1852.27808158; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f-cation_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1855.07002498; Eh
	10-Oct-2024	/Principal_dataset/3b 3b-f_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1854.22936106; Eh
	10-Oct-2024	/Principal_dataset/3m 3m-f_methanol__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-1931.54713628; Eh
	10-Oct-2024	/Principal_dataset/3d 3d-f-cation_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-1930.50514805; 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	/Water-assisted_tautomerism 1I3	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point Minimum	-	-	-2391.27782607; Eh

Results 389231-389240 of 402284 (Search time: 0.22 seconds).