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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Jan-2026	SP_B20	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1420.44175643787094; Eh
	28-Jan-2026	SP_B21	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-944.57406772994125; Eh
	28-Jan-2026	SP_B19	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-930.58194430505364; Eh
	28-Jan-2026	SP_B17	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-770.65116280096436; Eh
	28-Jan-2026	SP_B2	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1001.04924210277306; Eh
	28-Jan-2026	SP_B18	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-675.54871585805938; Eh
	16-Jun-2025	NMR_SP_1	Morrow, Emma	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RmPW1PW91	6-311+G(2D,P)	-887.7698693; Eh
	19-Mar-2025	dithiopyr_CONF33_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)	-2082.6293704; Eh
	19-Mar-2025	dithiopyr_CONF15_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)	-2082.630035; Eh
	19-Mar-2025	dithiopyr_CONF1_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)	-2082.6299223; Eh

Results 379501-379510 of 403438 (Search time: 0.231 seconds).