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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Feb-2023	TS4_A_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-3705.4005086; Eh
	15-Feb-2023	TS3_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-2949.4643131; Eh
	15-Feb-2023	D₂_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-3705.4369573; Eh
	15-Feb-2023	F_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1638.451569; Eh
	15-Feb-2023	IAr_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	GENECP	-755.5292099; Eh
	15-Feb-2023	PF₆-_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	GEN	-941.0538736; Eh
	15-Feb-2023	N₂_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	GEN	-109.569019; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH(CH3)2-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-253.27966008; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-285.95206754; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH-C(CH3)2-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-352.85062240; eV

Results 36261-36270 of 104583 (Search time: 0.023 seconds).