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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Aug-2022 | D7h_t_C7Br7-_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBLYP | 6-311+G(D,P) | -18285.6835400; Eh | |||
 | 17-Aug-2022 | s_C7Br7+3_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | 6-311+G(D,P) | -18284.3982333; Eh | |||
 | 17-Aug-2022 | t_C7Br7+3__BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBLYP | 6-311+G(D,P) | -18284.3771105; Eh | |||
 | 17-Aug-2022 | C2_t_C7Br7+3_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBLYP | 6-311+G(D,P) | -18284.3770665; Eh | |||
 | 23-Apr-2022 | C6F5Cl | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | - | AUG-CC-PVDZ GEN | -1187.33482878; Eh | |||
 | 23-Apr-2022 | C6F5Br | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | - | AUG-CC-PVDZ GEN | -1144.50413434; Eh | |||
 | 23-Apr-2022 | C6F5I | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | - | AUG-CC-PVDZ GEN | -1022.20939633; Eh | |||
 | 3-Jan-2023 | oqanion_pbe0_6311gdp_vac_d0_min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -1322.97065748; Eh | |||
| 3-Jan-2023 | osq_m062x_6311gdp_acn_d0_min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-311G(D,P) | -1324.57632863; Eh | |||
| 3-Jan-2023 | oq_pbe0_6311gdp_vac_s0_min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D,P) | -1322.89103709; Eh |
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Date issued
- 4 2023