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	CH_c+3_m1_53350279_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-36.29145948; Eh
15-Jul-2025	CH_c+3_m1_53350279_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-36.29765872; Eh
15-Jul-2025	CH_c+3_m1_53350279_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-35.61745160; Eh
15-Jul-2025	CH_c-3_m1_53350275_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-37.74962900; Eh
15-Jul-2025	C_DLPNO-CCSDT_aug-cc-pV5Z_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pV5Z; aug-cc-pV5Z/C	-37.69368986; Eh
15-Jul-2025	C_DLPNO-CCSDT_aug-cc-pVQZ_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-37.69335128; Eh
15-Jul-2025	C_B2PLYP_def2-QZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVP; def2-TZVP/C; def2/J	-37.80641494; Eh
15-Jul-2025	C_CCSDT_aug-cc-pVTZ_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-37.69181115; Eh
15-Jul-2025	C_CCSDT_aug-cc-pVQZ_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-37.69335128; Eh
15-Jul-2025	C_DLPNO-CCSDT_aug-cc-pV5Z_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	-	-37.75397356; Eh

Results 1-10 of 510 (Search time: 0.001 seconds).