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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-05-c2/9f-pcpr3-05-c2-orcasp 9f-pcpr3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1530.99307703; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-02-ts-rxt-c1/9f-pcpr3-02-ts-rxt-c1-opt 9f-pcpr3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1532.48603619; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-00-lpdoh2/9f-pcpr3-00-lpdoh2-opt 9f-pcpr3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1943.31421223; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-01-rxt/9f-pcpr3-01-rxt-opt 9f-pcpr3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1532.50933816; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-03-c1/9f-pcpr3-03-c1-opt 9f-pcpr3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1532.50694303; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-02-ts-rxt-c1/9f-pcpr3-02-ts-rxt-c1-orcasp 9f-pcpr3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1530.91894451; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-00-lpdoh2/9f-pcpr3-00-lpdoh2-orcasp 9f-pcpr3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1941.27718067; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-01-rxt/9f-pcpr3-01-rxt-orcasp 9f-pcpr3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1530.94967571; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-03-c1/9f-pcpr3-03-c1-orcasp 9f-pcpr3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1530.92835614; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-99-lig/9e-pcbu3-99-lig-orcasp 9e-pcbu3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -809.33808468; Eh |
Results 2921-2930 of 5215 (Search time: 0.005 seconds).