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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	isopyrazam_anti_CONF62_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)	-1215.6233619; Eh
	15-Nov-2022	isopyrazam_anti_CONF6_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)	-1215.6268509; Eh
	15-Nov-2022	isopyrazam_anti_CONF43_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)	-1215.62591; Eh
	15-Nov-2022	isopyrazam_anti_CONF41_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)	-1215.6256902; Eh
	15-Nov-2022	isopyrazam_anti_CONF40_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)	-1215.6259096; Eh
	15-Nov-2022	isopyrazam_anti_CONF3_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)	-1215.6268575; Eh
	15-Jul-2022	/Water/B3LYP-D3(BJ)_6311+G(d,p) TS1	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	6-311+G(D,P)	-1341.72211732; Eh
	15-Nov-2022	isopyrazam_anti_CONF2_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)	-1215.6268833; Eh
	15-Jul-2022	/Water/B3LYP-D3(BJ)_6311+G(d,p) TS2	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	6-311+G(D,P)	-1265.23915135; Eh
	15-Jul-2022	/Water/B3LYP-D3(BJ)_6311+G(d,p) TS3	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	6-311+G(D,P)	-1265.26069254; Eh

Results 9141-9150 of 19263 (Search time: 0.009 seconds).