ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
167
168
169
170
171
172
173
...
284
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Nov-2024	/Pt3-Sn-C3N4 Pt3-Sn-C3N4-CH2CHCH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-550.67121224; eV
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-C3H8-TS2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-535.54564205; eV
	9-Jun-2025	ss2-2H-2e	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-3589.25882716; Eh
	9-Jun-2025	ss2-2e	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-3588.27456451; Eh
	9-Jun-2025	ss1	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3587.99834748; Eh
	29-Oct-2025	/S9/S9_opt s9_ts4ob	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-4005.43854738; Eh
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-C3H8-TS1-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1267.31285353; eV
	12-Nov-2024	/Pt3-Sn-C3N4 Pt3-Sn-C3N4-CH2CHCH3-C1_(H_migration_1)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-550.85089329; eV
	9-Sep-2024	/Mec_Figure-S10_S2-triplet s2-2-singlet-int1o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31G(D,P) GEN	-1217.94005383; Eh
	9-Sep-2024	/Mec_Figure-S10_S2-triplet s2-singlet-int1o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-1217.88318809; Eh

Results 1691-1700 of 2835 (Search time: 0.001 seconds).