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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jul-2019	/pm6/propylene_carbonate co2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.136748157787; Eh
	24-Jul-2019	/pm6/propylene_carbonate br_anion	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RPM6	VSTO-6G ZDO	-0.176011816508; Eh
	24-Jul-2019	/pm6/propylene_carbonate propylene_oxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-
	28-May-2022	/CuAg Cu2Ag3-bulk	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-89.17342575; eV
	6-Aug-2020	/freq/intermediates/Rh/CHF hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-243.06520193; eV
	6-Aug-2020	/freq/intermediates/Rh/Cl hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-229.65605782; eV
	6-Aug-2020	/freq/intermediates/Rh/CI fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-237.49964062; eV
	24-Jul-2019	/pm6/toluene propylene_carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.219430689505; Eh
	24-Jul-2019	/pm6/propylene_carbonate ts2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPM6	VSTO-6G ZDO	-0.379602736796; Eh
	24-Jul-2019	/pm6/propylene_carbonate ts1	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPM6	VSTO-6G ZDO	-0.348540700327; Eh

Results 33101-33110 of 104515 (Search time: 0.023 seconds).