ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
7
8
9
10
11
12
13
...
194
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2021	Na2-I1	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-3414.59733711; Eh
	19-Mar-2021	Na2-R	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2686.37109068; Eh
	5-May-2021	/Relaxed_PES_Scans/4-ethoxybenzylium 4-ethyoxybenzylium_-_Coarse_PES_Scan	Ieritano, Christian	Orca; 4.2.1; RELEASE	Geometry optimization	-	def2-TZVPP	-424.55228638; Eh
	5-May-2021	/Relaxed_PES_Scans/4-tertbutoxybenzylium OtBu_Benzylium_Coarse_PES_Scan	Ieritano, Christian	Orca; 4.2.1; RELEASE	Geometry optimization	-	def2-TZVPP	-503.19198901; Eh
	5-May-2021	/Relaxed_PES_Scans/4-isopropoxybenzylium OiPr_Fine_PES_Scan	Ieritano, Christian	Orca; 4.2.1; RELEASE	Geometry optimization	-	def2-TZVPP	-463.78469827; Eh
	18-Mar-2019	Adduct_Methyl_formanilide_ON	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-2045.68671979; Eh
	18-Mar-2019	Deprotonation_with_trimethylphenol	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-674.685327185; Eh
	18-Mar-2019	Deprotonation_with_tertbutyl-methylphenol	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RM06	6-31+G**	-910.376263463; Eh
	18-Mar-2019	Direct_proton_transfer	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-249.493904735; Eh
	18-Mar-2019	Methyl_tBuPhenol	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-660.828368903; Eh

Results 91-100 of 1937 (Search time: 0.002 seconds).