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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-01-rxt/3g-ptbu2cy-01-rxt-opt 3g-ptbu2cy-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.15955326; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-21-t4/3f-pcy2tbu-21-t4-opt 3f-pcy2tbu-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1632.71068548; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-13-t1/3m-cyjohnphos-13-t1-opt 3m-cyjohnphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.74707583; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne13-ts-etrxt-et1/3m-cyjohnphos-6cne13-ts-etrxt-et1-orcasp 3m_cyjohnphos_6cne13_ts_etrxt_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2436.27980334; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-23-int5t/unlig-pdoh2-23-int5t-orcasp unlig-pdoh2-23-int5t-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.43939697; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne03-ec1/3m-cyjohnphos-6cne03-ec1-orcasp 3m_cyjohnphos_6cne03_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2436.27738337; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-99-lig/3b-potol3-99-lig-orcasp 3b-potol3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1151.38173997; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-12-ts-rxt-t1/9b-cptjohnphos-12-ts-rxt-t1-opt 9b-cptjohnphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.24635176; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-07-ts-c2-c3/9f-pcpr3-07-ts-c2-c3-opt 9f-pcpr3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1608.85250011; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome01-rxt/3m-cyjohnphos-6ome01-rxt-opt 3m_cyjohnphos_6ome01_rxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.06767098; Eh |
Results 2741-2750 of 5927 (Search time: 0.004 seconds).