ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Jul-2025	CH2_WB97X-D4_def2-QZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.06289744; Eh
15-Jul-2025	CH2_revPBE0_def2-QZVP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.06330250; Eh
15-Jul-2025	CH2_c-1_m2_53350282_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.01671450; Eh
15-Jul-2025	C_c+3_m2_53165194_sp	Mulks, Florian	Orca; 6.0.0; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; def2-TZVP/C; def2/J	-34.72591823359284; Eh
15-Jul-2025	C_c+2_m3_53350266_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-36.23765320; Eh
15-Jul-2025	C_c+3_m2_53165194_opt	Mulks, Florian	Orca; 6.0.0; RELEASE	Single point	DFT	-	-34.68925434450529; Eh
15-Jul-2025	C_c-3_m2_53350261_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	-	-36.62096830; Eh
15-Jul-2025	geometry_mp2_ch_CCSDT_def2-TZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; def2-TZVP/C; def2/J	-38.28387703; Eh
15-Jul-2025	geometry_mp2_ch_CCSDT_def2-TZVP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	CCSD(T)	def2-TZVP; def2-TZVP/C	-38.28547849; Eh
15-Jul-2025	C_c0_m3_53350270_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-37.69335129; Eh

Results 411-420 of 510 (Search time: 0.001 seconds).