ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
1183
1184
1185
1186
1187
1188
1189
...
1295
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-May-2025	opt_²cyc-TS	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31+G(D)	-1014.94801965; Eh
	20-May-2025	4-phenyl-1-butene	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-388.042815233; Eh
	20-May-2025	CF3SO2Cl	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1345.77578227; Eh
	20-May-2025	sp_²cyc-TS	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-1015.2301924; Eh
	3-Feb-2025	ts-br-abstraction-biph	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ GEN	-5591.5729923; Eh
	3-Feb-2025	ts-br-abstraction-cyc	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ GEN	-5364.0864194; Eh
	3-Feb-2025	ts-srt-biphcyc	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ GEN	-3272.4208238; Eh
	3-Feb-2025	ts-srt-biphbiph	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ GEN	-3499.9172203; Eh
	3-Feb-2025	bromocyclohexane	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-2809.6215927; Eh
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Pd/hollowti hollowti	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-512.25625934; eV

Results 11851-11860 of 12948 (Search time: 0.009 seconds).