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.
	26-Sep-2025	/L=Cl/1e- 1-Cl	Bandeira, Nuno	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-4334.34566254; Eh
	26-Sep-2025	1_with_vacancy_+2e-	Bandeira, Nuno	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-3872.88030638; Eh
	22-May-2026	1,2,3,4,5,6,7,9-octaaza_C2v_SOS1-PBE-DH-INVEST	Maiz Pastor, Pablo	Orca; 6.1.0; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-643.19315816329845; Eh
	22-May-2026	1,2,3,4,5,6,8-heptaaza_C2v_SOS1-PBE-DH-INVEST	Maiz Pastor, Pablo	Orca; 6.1.0; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-611.17620814236830; Eh
	22-May-2026	1,2,3,4,5,6,7-heptaaza_Cs_SOS1-PBE-DH-INVEST	Maiz Pastor, Pablo	Orca; 6.1.0; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-627.18312476562755; Eh
	22-May-2026	1,2,3,4,5,6,7,9-octaaza_C2v_PBE-DH-INVEST	Maiz Pastor, Pablo	Orca; 6.1.0; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-643.19315816329845; Eh
	22-May-2026	1,2,3,4,5,6,8-heptaaza_C2v_PBE-DH-INVEST	Maiz Pastor, Pablo	Orca; 6.1.0; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-627.16121163561127; Eh
	22-May-2026	1,2,3,4,5,6,7-heptaaza_Cs_PBE-DH-INVEST	Maiz Pastor, Pablo	Orca; 6.1.0; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-627.18312476562755; Eh
	22-May-2026	Cyclazine_C3h_SOS1-PBE-DH-INVEST	Maiz Pastor, Pablo	Orca; 6.1.0; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-515.25302107340781; Eh
	22-May-2026	Cyclazine_C3h_PBE-DH-INVEST	Maiz Pastor, Pablo	Orca; 6.1.0; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-515.25302107340781; Eh

Results 397601-397610 of 397867 (Search time: 0.233 seconds).