ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Mar-2023	CBD_1	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-968.83349346; Eh
15-Mar-2023	CBC_Ag_Iso1_100	Ieritano, Christian	Orca; 5.0.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-1108.70623183; Eh
15-Mar-2023	CBD_44	Ieritano, Christian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-962.75732500; Eh
15-Mar-2023	CBD_74	Ieritano, Christian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-962.75902602; Eh
15-Mar-2023	CBD_84	Ieritano, Christian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-962.76333277; Eh
15-Mar-2023	CBC_Ag_Iso3_1	Ieritano, Christian	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1115.66455810; Eh
15-Mar-2023	CBG_1650	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-970.03789250; Eh
15-Mar-2023	CBG_1126	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-970.03925789; Eh
15-Mar-2023	CBN_139	Ieritano, Christian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-960.47134812; Eh
15-Mar-2023	CBN_119	Ieritano, Christian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-960.47078618; Eh

Results 491-500 of 507 (Search time: 0.002 seconds).