Browsing by Author Ser, Cher Tian
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-09-int3 unlig-pdoh2-09-int3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.32601365; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-09-int3 unlig-pdoh2-09-int3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.79221548; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-09-int3/unlig-pdoh2-09-int3-opt unlig-pdoh2-09-int3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.32601365; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-09-int3/unlig-pdoh2-09-int3-orcasp unlig-pdoh2-09-int3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.79221548; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-10-ts-int3-int4 unlig-pdoh2-10-ts-int3-int4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.29393454; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-10-ts-int3-int4 unlig-pdoh2-10-ts-int3-int4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.74107641; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-10-ts-int3-int4/unlig-pdoh2-10-ts-int3-int4-opt unlig-pdoh2-10-ts-int3-int4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.29393454; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-10-ts-int3-int4/unlig-pdoh2-10-ts-int3-int4-orcasp unlig-pdoh2-10-ts-int3-int4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.74107641; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-11-int4 unlig-pdoh2-11-int4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.33156664; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-11-int4 unlig-pdoh2-11-int4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.77711777; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-11-int4/unlig-pdoh2-11-int4-opt unlig-pdoh2-11-int4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.33156664; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-11-int4/unlig-pdoh2-11-int4-orcasp unlig-pdoh2-11-int4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.77711777; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-12-ts-int2-int5c/unlig-pdoh2-12-ts-int2-int5c-opt unlig-pdoh2-12-ts-int2-int5c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.06442798; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-12-ts-int2-int5c/unlig-pdoh2-12-ts-int2-int5c-orcasp unlig-pdoh2-12-ts-int2-int5c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.43878070; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-13-int5c/unlig-pdoh2-13-int5c-opt unlig-pdoh2-13-int5c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.08779543; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-13-int5c/unlig-pdoh2-13-int5c-orcasp unlig-pdoh2-13-int5c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.45159894; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-14-ts-int5c-int6c/unlig-pdoh2-14-ts-int5c-int6c-opt unlig-pdoh2-14-ts-int5c-int6c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.06970900; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-14-ts-int5c-int6c/unlig-pdoh2-14-ts-int5c-int6c-orcasp unlig-pdoh2-14-ts-int5c-int6c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.43653563; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-15-int6c/unlig-pdoh2-15-int6c-opt unlig-pdoh2-15-int6c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.10683600; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-15-int6c/unlig-pdoh2-15-int6c-orcasp unlig-pdoh2-15-int6c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.48216371; Eh |