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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 30-May-2021 | /reaction_profiles/PMe3 NiBrdppfPMe3+rad_recomb_tbp_t | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8111.5588429; Eh | |||
![]() | 30-May-2021 | /reaction_profiles/PMe3 NiBrRdppfPMe3_sqbp | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8111.5940213; Eh | |||
![]() | 15-Jul-2024 | /Single-Point_SI_Additional ³I_s1 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -4348.5976496; Eh | |||
![]() | 15-Jul-2024 | /Single-Point_SI_Additional ³TS_s10 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -4348.533332; Eh | |||
![]() | 15-Jul-2024 | /Single-Point_SI_Additional ²TS_s9 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -1445.5409631; Eh | |||
![]() | 15-Jul-2024 | /Single-Point_SI_Additional ²TS_s8 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -1445.5439864; Eh | |||
![]() | 15-Jul-2024 | /Single-Points ³Eᴘʀᴄ | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2782.4179507; Eh | |||
![]() | 15-Jul-2024 | /Single-Points TS6 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -3243.19952; Eh | |||
![]() | 15-Jul-2024 | /Single-Points TS5 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -3010.6098025; Eh | |||
![]() | 15-Jul-2024 | /Single-Points ²L | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2782.3770552; Eh |
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