ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
8
9
10
11
12
13
14
...
26
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Apr-2017	hsls_KCoFe(CN)6_HSE03-0	Hegner, Franziska Simone	vasp; 5.3.3; 18Dez12 (build Jan 20 2015 09:11:32) gamma-only	Geometry optimization	-	-	-477.03014338; eV
	12-Apr-2017	hsls_KCoFe(CN)6_HSE03-20	Hegner, Franziska Simone	vasp; 5.3.3; 18Dez12 (build Jan 20 2015 09:11:32) gamma-only	Geometry optimization	-	-	-586.63502137; eV
	12-Apr-2017	CoFe-PB+H2O_PBEsol_static	Hegner, Franziska Simone	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Single point	-	-	-486.60201398; eV
	12-Apr-2017	H2O_non-solvated_PBEsol	Hegner, Franziska Simone	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-13.60449144; eV
	12-Apr-2017	hsls-KCoFe(CN)6_PBEsol	Hegner, Franziska Simone	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	-	-	-466.07498155; eV
	4-Apr-2023	/CoFeII HS_Co(II)-OH	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.87492826; Eh
	4-Apr-2023	/CoFeII LS_Co(II)-OH	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.87178900; Eh
	4-Apr-2023	/CoFeII HS_Co(II)-O	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.23019522; Eh
	4-Apr-2023	/CoFeII HS_Co(II)-OOH	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3727.95724519; Eh
	4-Apr-2023	/CoFeII LS_Co(II)-O	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.21184404; Eh

Results 101-110 of 252 (Search time: 0.002 seconds).