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	CH4_WB97X-D4_def2-QZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVP; def2-TZVP/C; def2/J	-40.56058459; Eh
15-Jul-2025	CH4_revPBE0_def2-QZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVP; def2-TZVP/C; def2/J	-40.51929640; Eh
15-Jul-2025	CH4_WB97X-D4_def2-QZVP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-40.42712213; Eh
15-Jul-2025	CH4_WB97X-D4_def2-QZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-40.42706806; Eh
15-Jul-2025	CH4_revPBE0_def2-QZVP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-40.42712213; Eh
15-Jul-2025	CH4_revPBE0_def2-QZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-40.42706806; Eh
15-Jul-2025	CH4_F12_RI-CCSDT_cc-pVTZ-F12_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	F12/RI-CCSD(T)	cc-pVTZ-F12; cc-pVTZ-F12-CABS; cc-pVQZ/C	-40.21584008; Eh
15-Jul-2025	CH4_M06-2X_6-311++G2d2p_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-40.42712213; Eh
15-Jul-2025	CH4_M06-2X_6-311++G2d2p_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-40.42712212; Eh
15-Jul-2025	CH4_CCSDT_aug-cc-pV5Z_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pV5Z; aug-cc-pV5Z/C	-40.21698429; Eh

Results 281-290 of 510 (Search time: 0.001 seconds).