Browsing by Subject transition metal
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Mar-2023 | AcO- | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -228.191567222; Eh | |||
 | 2-Mar-2023 | AcOH | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -228.662127995; Eh | |||
 | 2-Mar-2023 | Cl- | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2SVPP | -460.037593670; Eh | |||
 | 2-Mar-2023 | Cu2(OAc)2(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -3736.41500506; Eh | |||
 | 2-Mar-2023 | Cu2(OAc)2(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -3736.29419960; Eh | |||
 | 2-Mar-2023 | Cu2(OAc)4(MeOH)(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -4423.61759319; Eh | |||
 | 2-Mar-2023 | cyclopropanol | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -423.372792869; Eh | |||
 | 1-Jul-2024 | f2n2s2_b3lypd3_sp_singlet | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | DFT | def2-TZVP | -5884.599368297; Eh | |||
 | 1-Jul-2024 | fe2n2s2_b3lypd3_opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -5884.709302386; Eh | |||
 | 1-Jul-2024 | fe2n2s2_b3lypd3_sp_quintet | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -5884.652215954; Eh | |||
 | 1-Jul-2024 | fe2n2s2_b3lypd3_sp_septet | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -5884.680403441; Eh | |||
 | 1-Jul-2024 | fe2n2s2_b3lypd3_sp_triplet | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -5884.640933312; Eh | |||
 | 1-Jul-2024 | fe2n2s2_caspt2_nontet | Vlaisavljevich, Bess | Molcas; 24.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 1-Jul-2024 | fe2n2s2_caspt2_quintet | Vlaisavljevich, Bess | Molcas; 24.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 1-Jul-2024 | fe2n2s2_caspt2_septet | Vlaisavljevich, Bess | Molcas; 24.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 1-Jul-2024 | fe2n2s2_caspt2_singlet | Vlaisavljevich, Bess | Molcas; 24.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 1-Jul-2024 | fe2n2s2_caspt2_triplet | Vlaisavljevich, Bess | Molcas; 24.02 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 1-Jul-2024 | fe2n4_1a_b3lypd3_opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -4670.607841029; Eh | |||
 | 1-Jul-2024 | fe2n4_1a_b3lypd3_sp_quintet | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -4670.548106113; Eh | |||
 | 1-Jul-2024 | fe2n4_1a_b3lypd3_sp_septet | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -4670.579968246; Eh |