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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Nov-2022	isofetamid_CONF12_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)	-1456.2883672; Eh
	17-Dec-2021	triticonazole_Z_CONF6_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1359.8873296; Eh
	17-Dec-2021	triticonazole_Z_CONF8_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1359.8873294; Eh
	10-Nov-2022	L1CuCl	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-961.308976882; Eh
	17-Dec-2021	triticonazole_Z_CONF1_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1359.9161471; Eh
	17-Dec-2021	triticonazole_Z_CONF11_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1359.9160567; Eh
	10-Nov-2022	NaCl	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-622.558657746; Eh
	17-Dec-2021	triticonazole_Z_CONF2_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1359.9161474; Eh
	10-Nov-2022	B2pin2	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-508.031060965; Eh
	10-Nov-2022	TS1	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1222.04045268; Eh

Results 581-590 of 19262 (Search time: 0.003 seconds).