ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
...
10
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Sep-2023	/Me_radical_addn/Benzene+Me-rad_product benzene_Me-rad_product	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UMN15L	DEF2SVP	-271.598100734; Eh
	2-Sep-2023	/Me_radical_addn/Benzene+Me-rad_product benzene_Me-rad_product_tzvp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UMN15	DEF2TZVP	-39.7888613; Eh
	2-Sep-2023	/Me_radical_addn/Benzene+Me-rad_TS benzene_Me-rad_TS_tzvp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UMN15	DEF2TZVP	-271.8083226; Eh
	2-Sep-2023	/Me_radical_addn/Benzene+Me-rad_TS benzene_Me-rad_TS	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UMN15L	DEF2SVP	-271.560396688; Eh
	2-Sep-2023	/Me_radical_addn/mXylene mXylene	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15L	DEF2SVP	-310.307598694; Eh
	2-Sep-2023	/P_radicals/PPh3/PPh3 PPh3_tzvp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	DEF2TZVP	-1035.5760058; Eh
	2-Sep-2023	/P_radicals/PPh3/PPh3 PPh3	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15L	DEF2SVP	-1034.90019720; Eh
	2-Sep-2023	/Me_radical_addn/2iodomxylene+Me_rad_prod_4pos 2iodomxylene+Me_rad_prod_4pos_tzvp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UMN15	DEF2TZVP	-646.7973866; Eh
	2-Sep-2023	/Me_radical_addn/2iodomxylene+Me_rad_TS_4pos 2iodomxylene+Me_rad_TS_4pos_tzvp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UMN15	DEF2TZVP	-646.7569531; Eh
	2-Sep-2023	/Me_radical_addn/2iodomxylene+Me_rad_TS_5pos 2iodomxylene+Me_rad_TS_5pos_tzvp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UMN15	DEF2TZVP	-646.7563254; Eh

Results 11-20 of 100 (Search time: 0.001 seconds).