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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Jul-2018	ScGd@C84_ipr_23	Abella, Laura	ADF; 2013; 01	Single point Minimum	DFT	TZP; TZ2P	-
17-Jul-2018	ScGd@C84	Abella, Laura	ADF; 2013; 01	Single point Minimum	DFT	TZP; TZ2P	-
20-Jul-2018	/Cr2Mn/Exp CASSCF_13_13	Spivak, Mariano	Molcas; 8.0	Single point	CASSCF	-	-
5-Apr-2016	/Chapter_4/B3LYP_STAR_OPT Fe(sal2trien)_LS__OPT_B3LYP_STAR	Saureu, Sergi	Orca; 3.0.1; RELEASE	Geometry optimization	DFT	def2-TZVP	-
20-Jul-2018	/dpa Cr2dpa4_2_30_8_test	Spivak, Mariano	Molcas; 8.0	Single point	CASSCF	-	-
20-Jul-2018	/dpa Cr2dpa4_exp_sew	Spivak, Mariano	Molcas; 8.0	Single point	-	-	-
20-Jul-2018	/Cr2Mn/Exp seward	Spivak, Mariano	Molcas; 8.0	Single point	-	-	-
25-Jun-2018	V-oxo_fully-ox	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	lanl2dz; 6-31g(d,p)	-4815.48384800; Eh
25-Jun-2018	V-oxo_1e_sym	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	UB3LYP	lanl2dz; 6-31g(d,p)	-4815.59005707; Eh
25-Jun-2018	V-thf_triplet	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	UB3LYP	lanl2dz; 6-31g(d,p)	-4972.72244086; Eh

Results 301-310 of 2546 (Search time: 0.001 seconds).