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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome17-ts-t2-t3/3m-cyjohnphos-6ome17-ts-t2-t3-orcasp 3m_cyjohnphos_6ome17_ts_t2_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2300.89776310; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn12-ts-rxt-t1/3h-ptbu3-6cn12-ts-rxt-t1-orcasp 3h_ptbu3_6cn12_ts_rxt_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.05886951; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-20-ts-t3-t4/9b-cptjohnphos-20-ts-t3-t4-orcasp 9b-cptjohnphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1856.35957959; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-18-t3-boh3/3p-sphos-18-t3-boh3-orcasp 3p-sphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2415.14860784; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-37-yb/3m-cyjohnphos-37-yb-orcasp 3m-cyjohnphos-37-yb-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2186.67833137; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee03-ec1/3e-pcy3-6omee03-ec1-opt 3e_pcy3_6omee03_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.22883322; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-08-c3-boh3/9h-pme3-08-c3-boh3-opt 9h-pme3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1377.15574701; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome05-c2/3e-pcy3-6ome05-c2-opt 3e_pcy3_6ome05_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.07927809; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-24-t5/3p-sphos-24-t5-opt 3p-sphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2417.68293971; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-94-ts-hc3-pd0boh3/3h-ptbu3-94-ts-hc3-pd0boh3-orcasp 3h-ptbu3-94-ts-hc3-pd0boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1960.49001149; Eh |
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