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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-99-lig/3f-pcy2tbu-99-lig-opt 3f-pcy2tbu-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -968.200443249; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-09-c3/3q-ruphos-09-c3-opt 3q-ruphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.61831732; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn10-ts-c3-c4/3h-ptbu3-6cn10-ts-c3-c4-orcasp 3h_ptbu3_6cn10_ts_c3_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1568.37473760; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-20-ts-t3-t4/3z-adjohnphos-20-ts-t3-t4-orcasp 3z-adjohnphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.41795692; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-17-ts-t2-t3/3w-tbuxphos-17-ts-t2-t3-orcasp 3w-tbuxphos-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.87231456; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-18-t3-boh3/3g-ptbu2cy-18-t3-boh3-orcasp 3g-ptbu2cy-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.54168724; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-00-lpdoh2/3b-potol3-00-lpdoh2-orcasp 3b-potol3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2860.39778240; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-14-ts-t1-t2/3w-tbuxphos-14-ts-t1-t2-opt 3w-tbuxphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.26439345; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-41-p1-boh3/9e-pcbu3-41-p1-boh3-opt 9e-pcbu3-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2460.29023322; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-18-t3-boh3/9f-pcpr3-18-t3-boh3-opt 9f-pcpr3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1608.83308112; Eh |
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