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.
	7-Nov-2024	/Fukui_indices_ py-CNb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-356.5339888; Eh
	21-Jul-2025	/complex_M11_MWB60-6-31+Gd_SMD-DMSO lowest_2	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UM11	6-31+G(D) MWB60 GEN	-1609.51810464; Eh
	21-Jul-2025	/complex_M11_MWB60-6-31+Gd_SMD-DMSO input_5	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UM11	6-31+G(D) MWB60 GEN	-1609.34534734; Eh
	21-Jul-2025	/complex_M11_MWB60-6-31+Gd_SMD-DMSO lowest	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UM11	6-31+G(D) MWB60 GEN	-1609.51650104; Eh
	18-Mar-2026	/single points CNLutH_c SP	Limburg, Bart; Dmitriev, Igor	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RM062X	JUN-CC-PVTZ	-419.6014719; Eh
	18-Mar-2026	/opt + freq CNLutH_c opt	Limburg, Bart; Dmitriev, Igor	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM062X	DEF2SVP	-419.135885935; Eh
	25-Mar-2026	/HTS AuCl2_CSD_ADUMIX_02_a	Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN	-2047.9445264; Eh
	25-Mar-2026	/HTS AuCl2_CSD_ABEBAM_02_a	Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN	-2735.740534; Eh
	25-Mar-2026	/HTS AuCl2_CSD_ADUMET_02_a	Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN	-1750.3398708; Eh
	25-Mar-2026	/HTS AuCl2_CSD_ACAPON_02_b	Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN	-2013.6470152; Eh

Results 388951-388960 of 402241 (Search time: 0.245 seconds).