ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Dec-2021	propiconazole_RR_CONF221_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03446380; Eh
21-Dec-2021	propiconazole_RR_CONF25_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03278572; Eh
11-Oct-2022	pyriminobac_methyl_Z_CONF30_water	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1274.93303127; Eh
27-Sep-2022	coumoxystrobin_CONF297_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1459.10990043; Eh
9-Jan-2023	dodemorph-trans_CONF3_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-837.06052440; Eh
14-Dec-2022	terbinafine_CONF105_water	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-870.02892208; Eh
24-Oct-2023	more_than_7_edge,_dir_Ag140_9oxy_down	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only	Geometry optimization	DFT	-	-397.10152084; eV
25-May-2023	triaziflam_CONF178_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1111.5985269; Eh
21-Dec-2021	propiconazole_RR_CONF43_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03395754; Eh
11-Oct-2022	pyriminobac_methyl_Z_CONF29_water	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1274.93343200; Eh

Results 194721-194730 of 319609 (Search time: 0.267 seconds).