ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
206
207
208
209
210
211
212
...
255
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CHCHCH3-C1_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1259.89892661; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CCHCH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1259.30275570; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CHCHCH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1259.92010461; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CHCHCH3-TS1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1258.73336762; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CHCHCH3-TS2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1258.79285349; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CCHCH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1258.98665587; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CHCHCH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1259.41034691; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-C3H8-TS	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1266.65298837; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CH3+CH2CH3	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1267.62992147; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-C3H6-TS_(σ_adsorption)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1257.31988913; eV

Results 2081-2090 of 2546 (Search time: 0.001 seconds).