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Browsing by Author Charapale, Omkar

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Mar-2026	/clnanographene/c24h12/Cl1_c24h12 Cl1_c24h12	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-1380.66103404; Eh
6-Mar-2026	/clnanographene/c24h12/Cl2_c24h12 Cl2_c24h12	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-1380.68145123; Eh
6-Mar-2026	/clnanographene/c24h12/sp/Cl1_c24h12 Cl1_c24h12	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-1381.2238301; Eh
6-Mar-2026	/clnanographene/c24h12/sp/Cl2_c24h12 Cl2_c24h12	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-1381.2409027; Eh
6-Mar-2026	/clnanographene/c54h18/Cl1_c54h18 Cl1_c54h18	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-2526.12094552; Eh
6-Mar-2026	/clnanographene/c54h18/Cl2_c54h18 Cl2_c54h18	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-2526.12133933; Eh
6-Mar-2026	/clnanographene/c54h18/Cl3_c54h18 Cl3_c54h18	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-2526.14080413; Eh
6-Mar-2026	/clnanographene/c54h18/Cl4_c54h18 Cl4_c54h18	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RHF	CBSB1 STO-3G	-2526.12132487; Eh
6-Mar-2026	/clnanographene/c54h18/sp/Cl1_c54h18 Cl1_c54h18	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-2527.2128926; Eh
6-Mar-2026	/clnanographene/c54h18/sp/Cl2_c54h18 Cl2_c54h18	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-2527.2134123; Eh
6-Mar-2026	/clnanographene/c54h18/sp/Cl3_c54h18 Cl3_c54h18	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-2527.2294142; Eh
6-Mar-2026	/clnanographene/c54h18/sp/Cl4_c54h18 Cl4_c54h18	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-2527.2136535; Eh
6-Mar-2026	/clnanographene/c6h6/Cl1_c6h6 Cl1_c6h6	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	-	CBSB1	-691.994545409; Eh
6-Mar-2026	/clnanographene/c6h6/sp/cl cl	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-460.2020278; Eh
6-Mar-2026	/clnanographene/c6h6/sp/test/Cl1_c6h6 Cl1_c6h6	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-692.2173466; Eh
6-Mar-2026	/clnanographene/c6h6/sp/test/Cl2_c6h6 Cl2_c6h6	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-692.2188275; Eh
6-Mar-2026	/clnanographene/c6h6/sp/test/Cl3_c6h6 Cl3_c6h6	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-692.2190571; Eh
6-Mar-2026	/clnanographene/c6h6/sp/test/Cl4_c6h6 Cl4_c6h6	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-692.2187695; Eh
6-Mar-2026	/clnanographene/c6h6/sp/test/Cl5_c6h6 Cl5_c6h6	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RMN15	CBSB3* 6-311G(2DF,2P)*	-692.2182926; Eh
6-Mar-2026	/clnanographene/c96h24/Cl1_c96h24 Cl1_c96h24	Charapale, Omkar	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	-	CBSB1	-

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