ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Feb-2022	/silane_reactivity TSb	Ortuño Maqueda, Manuel Angel	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	UB3LYP	SDD 6-31+G(D,P) 6-31G(D,P) GEN	-1756.79159367; Eh
	21-Feb-2022	/silane_reactivity TSc	Ortuño Maqueda, Manuel Angel	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	UB3LYP	SDD 6-31+G(D,P) 6-31G(D,P) GEN	-1871.37847893; Eh
	26-Feb-2023	Hemin_(FeC34N4H32O4Cl)_	Abdo, Amir	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UB3LYP	GENECP	-2419.09010604; Eh
	21-Feb-2022	/silane_reactivity TSa	Ortuño Maqueda, Manuel Angel	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	UB3LYP	SDD 6-31+G(D,P) 6-31G(D,P) GEN	-1642.20206882; Eh
	26-Feb-2023	TPP-Fe(NO)_complex_(FeC44N5H28O5)	Abdo, Amir	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UB3LYP	GENECP	-2166.50035149; Eh
	26-Feb-2023	H-Styr(NO)_complex_(FeC48N5H44O5)_	Abdo, Amir	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UB3LYP	GENECP	-2629.60327614; Eh
	26-Feb-2023	H-Styr_(FeC48N4H44O4Cl)	Abdo, Amir	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UB3LYP	GENECP	-2959.92857973; Eh
	26-Feb-2023	H-Tyros(NO)_complex_(FeC52N7H50O9)_	Abdo, Amir	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UB3LYP	GENECP	-3196.29743095; Eh
	26-Feb-2023	Hemin(NO)_complex_(FeC34N5H32O5)_	Abdo, Amir	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UB3LYP	GENECP	-2088.80268582; Eh
	27-Sep-2021	SCO_B3LYP_S18_LS_OLD	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UB3LYP	DEF2TZVP	-2832.23878577; Eh

Results 1-10 of 20 (Search time: 0.002 seconds).