ioChem-BD Browse - UdG: Browsing Browse

Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 3354 to 3373 of 4618 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Oct-2023	opt_t-stilbeneO_0_1_2219707_out	Swart, Marcel	ADF; 2019; 304	Single point Quild	4. 2. 1	TZ2P	-
20-Oct-2023	opt_thio_0_1_2219704_out	Swart, Marcel	ADF; 2019; 304	Single point Quild	4. 2. 1	TZ2P	-
20-Oct-2023	opt_thioO_0_1_2219705_out	Swart, Marcel	ADF; 2019; 304	Single point Quild	4. 2. 1	TZ2P	-
10-Apr-2024	opt_w	Martins, Frederico	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-TZVP	-2442.83969152; Eh
12-Jun-2019	/OPTFREQ A1	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3674.24208463; Eh
3-Oct-2019	/OPTFREQ A1	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2368.78402958; Eh
12-Jun-2019	/OPTFREQ A2	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3674.29639001; Eh
3-Oct-2019	/OPTFREQ A2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2368.80180085; Eh
12-Jun-2019	/OPTFREQ A3	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3674.28198236; Eh
3-Oct-2019	/OPTFREQ A3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4655.28487436; Eh
12-Jun-2019	/OPTFREQ A3P	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3674.27944959; Eh
12-Jun-2019	/OPTFREQ A3PP_ENDO	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4020.19371920; Eh
12-Jun-2019	/OPTFREQ A3PP_EXO	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4020.19788909; Eh
12-Jun-2019	/OPTFREQ A4	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	cc-pVDZ	-3674.31017353; Eh
3-Oct-2019	/OPTFREQ A4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4655.28153198; Eh
12-Jun-2019	/OPTFREQ A4P_ENDO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4020.17690076; Eh
12-Jun-2019	/OPTFREQ A4P_ENDO_B	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4020.16821017; Eh
12-Jun-2019	/OPTFREQ A4P_EXO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4020.18862786; Eh
12-Jun-2019	/OPTFREQ A4P_EXO_B	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4020.18754483; Eh
12-Jun-2019	/OPTFREQ A5	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	-	-1185.18156493; Eh

Showing results 3354 to 3373 of 4618 < previous next >