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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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-pdoh2-12-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-pdoh2-13-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-pdoh2-11-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-pdoh2-10-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-pdoh2-06-int2-h2o/unlig-pdoh2-06-int2-h2o-opt unlig-pdoh2-06-int2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.38543021; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-07-ts-int2-int3/unlig-pdoh2-07-ts-int2-int3-opt unlig-pdoh2-07-ts-int2-int3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.35491968; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-08-int3-boh3/unlig-pdoh2-08-int3-boh3-opt unlig-pdoh2-08-int3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.39256246; 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-pdoh2-04-ts-int1-int2/unlig-pdoh2-04-ts-int1-int2-opt unlig-pdoh2-04-ts-int1-int2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.03933527; Eh |
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