ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Sep-2022	penthiopyrad_2_CONF349_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1559.10427466; Eh
	27-Sep-2022	metyltetraprole_CONF108_octanol	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1673.49586712; Eh
	27-Sep-2022	coumoxystrobin_CONF280_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1459.10961174; Eh
	9-Jan-2023	dodemorph-trans_CONF13_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-837.05656010; Eh
	18-Jan-2023	butachlor_CONF63_water	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1328.98854665; Eh
	24-Oct-2023	more_than_7_edge,_dir_Ag140_10oxy_s_pattern	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only	Geometry optimization	DFT	-	-402.76112206; eV
	15-Nov-2022	isopyrazam_anti_CONF42_octanol	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1215.6327596; Eh
	25-May-2023	triaziflam_CONF153_octanol	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1111.6094822; Eh
	21-Dec-2021	propiconazole_RR_CONF9_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03435668; Eh
	21-Dec-2021	propiconazole_RR_CONF89_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03605811; Eh

Results 193941-193950 of 319344 (Search time: 0.14 seconds).