ioChem-BD Browse - UdG: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/C60ACET/OPTFREQ C6A8_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4048.13342533; Eh
12-Jun-2019	/OPTFREQ TS_C1A2	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3674.19607774; Eh
18-Jun-2019	Calix5OMe_coronene	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	-	-
19-Feb-2019	alledo12	Lledó, Agustí	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	-	-
2-Feb-2019	alledo09	Lledó, Agustí	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	-	-
19-Feb-2019	alledo13	Lledó, Agustí	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	-	-
13-Sep-2021	da_c60_TS-66	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-2481.162827; Eh
3-Oct-2019	TS_66_CONCERTED	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	-	-2785.21244452; Eh
12-Jun-2019	/OPTFREQ TS_A53AA_EXO_B	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	-	-1530.98246498; Eh
2-Feb-2019	alledo07	Lledó, Agustí	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	-	-

Results 1-10 of 879 (Search time: 0.001 seconds).