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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-23-ts-c5-c6/3f-pcy2tbu-23-ts-c5-c6-orcasp 3f-pcy2tbu-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.68923305; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-02-ts-rxt-c1/3o-davephos-02-ts-rxt-c1-orcasp 3o-davephos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.92516045; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome07-ts-c2-c3/3h-ptbu3-6ome07-ts-c2-c3-opt 3h_ptbu3_6ome07_ts_c2_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.51510204; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn17-ts-t2-t3/3h-ptbu3-6cn17-ts-t2-t3-opt 3h_ptbu3_6cn17_ts_t2_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1822.23710819; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn05-c2/3t-tbujohnphos-6cn05-c2-opt 3t_tbujohnphos_6cn05_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2050.29282566; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-24-t5/3u-tbumephos-24-t5-opt 3u-tbumephos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.71272146; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-09-c3/3p-sphos-09-c3-opt 3p-sphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2165.67264240; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-12-ts-rxt-t1/9e-pcbu3-12-ts-rxt-t1-orcasp 9e-pcbu3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1648.45798747; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-14-ts-t1-t2/3w-tbuxphos-14-ts-t1-t2-orcasp 3w-tbuxphos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.60189872; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee14-et1/3m-cyjohnphos-6omee14-et1-orcasp 3m_cyjohnphos_6omee14_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2458.51164361; Eh |
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