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Browsing by Author Aragay, Gemma

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Apr-2025	7a_EM	Aragay, Gemma	-	Geometry optimization	DFT	def-SV(P)	-925.5442252219; Eh
22-Apr-2025	7b_EM	Aragay, Gemma	-	Geometry optimization	DFT	def-SV(P)	-964.8312442965; Eh
22-Apr-2025	7c_EM	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-1004.117379644; Eh
22-Apr-2025	8a_EM	Aragay, Gemma	-	Geometry optimization	DFT	def-SV(P)	-925.5393520396; Eh
22-Apr-2025	8b_EM	Aragay, Gemma	-	Geometry optimization	DFT	def-SV(P)	-964.8212400893; Eh
22-Apr-2025	8c_EM	Aragay, Gemma	-	Geometry optimization	DFT	def-SV(P)	-1004.113122630; Eh
13-Jun-2024	Anionic_Cl_C	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-5059.320251750; Eh
13-Jun-2024	Anionic_Cl_C_COSMO	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-5059.383265240; Eh
13-Jun-2024	Anionic_NO3_C	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-4879.350435635; Eh
13-Jun-2024	Anionic_NO3_C_COSMO	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-4879.411631152; Eh
13-Jun-2024	Anionic_OCN_C	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-4767.180004381; Eh
13-Jun-2024	Anionic_OCN_C_COSMO	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-4767.242583713; Eh
21-Jan-2025	azido(ethyl)_pyridine-N-oxide	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-565.3233968004; Eh
21-Jan-2025	azido(methyl)_pyridine-N-oxide	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-526.0345526068; Eh
21-Jan-2025	azido_pyridine_N-oxide	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-486.7573201946; Eh
13-Jun-2024	Cl_COSMO	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-460.2476299202; Eh
21-Jan-2025	Click_6a	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-886.2209795850; Eh
21-Jan-2025	Click_6b	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-925.5071078160; Eh
21-Jan-2025	Click_6c	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-964.7932118196; Eh
21-Jan-2025	Click_7b	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-925.5065629017; Eh

Showing results 1 to 20 of 63 next >