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

Search

previous
1
...
1592
1593
1594
1595
1596
1597
1598
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2020	Mossbauer-Fe(Lcyc)-sextet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2352.34463211; Eh
	25-Aug-2020	/Ni_dppf_alkyl/COD G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-312.1423956; Eh
	16-Jan-2026	/FG_dataset/group2b/cd/0001 cd-4a12-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-116.13833375; eV
	30-Sep-2020	Fe(Lopen)(MeCN)2-sextet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1477.40771264; Eh
	30-Sep-2020	Fe(Lopen)(MeCN)2-quartet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1477.39184536; Eh
	30-Sep-2020	Fe(Lopen)(MeCN)2-doublet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1477.40562609; Eh
	30-Sep-2020	Mossbauer-Fe(Lopen)(MeCN)2-doublet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2618.00971448; Eh
	30-Sep-2020	Mossbauer-Fe(Lopen)(MeCN)2-quartet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2617.99910148; Eh
	30-Sep-2020	Mossbauer-Fe(Lcyc)(MeCN)-sextet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2485.19411679; Eh
	24-Jan-2020	/opt_freq/Pt/H hcp	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-203.39287913; eV

Results 15941-15950 of 103542 (Search time: 0.012 seconds).