ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Mar-2025	prosulfuron_CONF422_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1853.85464465; Eh
27-Mar-2025	prosulfuron_CONF421_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1853.85468132; Eh
27-Mar-2025	prosulfuron_CONF423_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1853.85463917; Eh
9-Apr-2025	/clean surface_926	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-423.59380428; eV
19-May-2025	CH_c+1_m1_53350276_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-37.90957761; Eh
19-May-2025	C_c-3_m2_53350261_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-37.14157141; Eh
19-May-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
19-May-2025	CH_c+1_m1_53350276_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-37.97927865; Eh
19-May-2025	CH_c+1_m1_53350276_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-37.97927272; Eh
29-Jun-2025	Silafluofen_CONF174_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1510.06887651; Eh

Results 385541-385550 of 397032 (Search time: 0.216 seconds).