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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne03-ec1/3t-tbujohnphos-6cne03-ec1-opt 3t_tbujohnphos_6cne03_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.42575780; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-00-murxt/unlig-pdoh2-00-murxt-opt unlig-pdoh2-00-murxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1680.38630677; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-99-lig/9e-pcbu3-99-lig-opt 9e-pcbu3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -809.977845990; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne18-ts-et2-et3/3h-ptbu3-6cne18-ts-et2-et3-orcasp 3h_ptbu3_6cne18_ts_et2_et3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.19544515; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-54-cw-ref/3t-tbujohnphos-54-cw-ref-orcasp 3t-tbujohnphos-54-cw-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1471.96974672; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-00-lpdoh2/3q-ruphos-00-lpdoh2-orcasp 3q-ruphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3870.57971139; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-13-t1/3l-phdavephos-13-t1-orcasp 3l-phdavephos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2236.83295380; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-61-t3ob-2h2o/3w-tbuxphos-61-t3ob-2h2o-opt 3w-tbuxphos-61-t3ob-2h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2463.90665694; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-12-ts-rxt-t1/9f-pcpr3-12-ts-rxt-t1-opt 9f-pcpr3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1532.49270650; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-35-ts-ya-c1/3w-tbuxphos-35-ts-ya-c1-opt 3w-tbuxphos-35-ts-ya-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.25234860; Eh |
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