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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2021 | /cyc//cyc ox0 s_cyc_12_71_0_x00-x00 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8839115; Eh | ||||
23-Apr-2022 | C6F5Cl_D_ES | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | TD-FC | AUG-CC-PVDZ GEN | -2507.48245091; Eh | ||||
23-Apr-2022 | C6F5Cl_D_abs | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | TD-FC | AUG-CC-PVDZ GEN | -2507.4911624; Eh | ||||
23-Apr-2022 | C6F5Br_D_ES | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | TD-FC | AUG-CC-PVDZ GEN | -2464.65452434; Eh | ||||
23-Apr-2022 | C6F5Br_D_abs | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | TD-FC | AUG-CC-PVDZ GEN | -2464.6653923; Eh | ||||
23-Apr-2022 | C6F5I_D_ES | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | TD-FC | AUG-CC-PVDZ GEN | -2342.36200798; Eh | ||||
23-Apr-2022 | C6F5I_D_abs | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | TD-FC | AUG-CC-PVDZ GEN | -2342.3748465; Eh | ||||
3-Jan-2023 | oq_pbe0_6311gdp_acn_s1_min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TD-FC | 6-311G(D,P) | -1322.92531398; Eh | ||||
3-Jan-2023 | IQ-Me_S1_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TD-FC | 6-311G(D,P) | -1322.92531398; Eh | ||||
7-Jan-2023 | /ACN-PBE_6-311g(d,p) IQ-Me_S1_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TD-FC | 6-311G(D,P) | -1322.92531398; Eh |
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