ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Aug-2022	/Gaussian 1	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RM06L	DEF2SVP DEF2SVP/W06	-1864.18606143; Eh
22-Aug-2022	/Gaussian TS2	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RM06L	DEF2SVP DEF2SVP/W06	-1558.33088118; Eh
22-Aug-2022	/Gaussian TS2ox	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	UM06L	DEF2SVP DEF2SVP/W06	-1558.15186979; Eh
22-Aug-2022	/Gaussian TS1ox	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	UM06L	DEF2SVP DEF2SVP/W06	-1558.17259406; Eh
22-Aug-2022	/Gaussian TS0	von Wolff, Niklas	Gaussian; 16; AM64L-G16RevC.01	Geometry optimization TS	RM06L	DEF2SVP DEF2SVP/W06	-1558.33568042; Eh
22-Aug-2022	/Gaussian TS1	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RM06L	DEF2SVP DEF2SVP/W06	-1558.33475226; Eh
22-Aug-2022	/Orca 1	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1865.03700367; Eh
22-Aug-2022	/Orca 1+	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1864.85455873; Eh
22-Aug-2022	/Orca 2	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1404.15024461; Eh
22-Aug-2022	/Orca TS1ox	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1559.00296155; Eh

Results 151-160 of 636 (Search time: 0.001 seconds).