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.
	27-Mar-2025	ethoxisulfuron_CONF1376_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1726.39125399; Eh
	27-Mar-2025	ethoxisulfuron_CONF1347_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1726.39204958; Eh
	22-May-2025	/29 29_OMe_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-692.5353706; Eh
	22-May-2025	/29 29_H	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	DEF2SVP DEF2TZVPP	-500.0126852; Eh
	18-Mar-2025	tefuryltrione_CONF120_water	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-2161.10303766; Eh
	27-Mar-2025	ethoxisulfuron_CONF1336_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1726.39101344; Eh
	27-Mar-2025	ethoxisulfuron_CONF1334_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1726.39143015; Eh
	27-Mar-2025	ethoxisulfuron_CONF1335_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1726.39088288; Eh
	27-Mar-2025	ethoxisulfuron_CONF1337_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1726.39142166; Eh
	9-Apr-2025	/clean surface_474	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-423.13622499; eV

Results 386161-386170 of 397199 (Search time: 0.233 seconds).