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

Search

previous
1
...
398
399
400
401
402
403
404
...
1285
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-May-2021	/benchmarking/M11_6_311+Gdp dppf	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G(D,P) GENECP	-3258.275085; Eh
	30-May-2021	/benchmarking/M11_6_311+Gdp COD	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G(D,P) GENECP	-311.9027729; Eh
	30-May-2021	/benchmarking/M06_6_311+Gdp NiBrdppf2+rad_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-10908.6930458; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oTs ch3Ts-nch33_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G(D)	-1109.39353896; Eh
	7-Jul-2020	TS1c	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-10019.8133457; Eh
	7-Jul-2020	I2s_a	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-10019.9070186; Eh
	7-Jul-2020	I1t_b	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-10019.8200935; Eh
	7-Jul-2020	I1t_a	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-10019.8107260; Eh
	7-Jul-2020	I2s_b	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-10019.9113432; Eh
	7-Jul-2020	I1t	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-10019.8168520; Eh

Results 4001-4010 of 12842 (Search time: 0.005 seconds).