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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-04-ts-c1-c2/9d-mejohnphos-04-ts-c1-c2-opt 9d-mejohnphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1722.78319301; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-99-lig/3u-tbumephos-99-lig-opt 3u-tbumephos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1157.17293048; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-15-t2/3q-ruphos-15-t2-opt 3q-ruphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.34596306; 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 | /9b-cptjohnphos/9b-cptjohnphos-18-t3-boh3/9b-cptjohnphos-18-t3-boh3-orcasp 9b-cptjohnphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2108.33527842; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee14-et1/3e-pcy3-6omee14-et1-orcasp 3e_pcy3_6omee14_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2231.74527622; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-96-hc4/3e-pcy3-96-hc4-orcasp 3e-pcy3-96-hc4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1940.15772706; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome02-ts-rxt-c1/3t-tbujohnphos-6ome02-ts-rxt-c1-opt 3t_tbujohnphos_6ome02_ts_rxt_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2072.46631022; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn18-t3-boh3/3t-tbujohnphos-6cn18-t3-boh3-opt 3t_tbujohnphos_6cn18_t3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2126.57086098; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-07-ts-c2-c3/3g-ptbu2cy-07-ts-c2-c3-opt 3g-ptbu2cy-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.49769425; Eh |
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