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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-39-t2-lig 3a-iprjohnphos-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2919.24706352; Eh | |||
 | 7-Aug-2024 | /2g-pcy3/2g-pcy3-71-c2-naphboh2 2g-pcy3-71-c2-naphboh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2446.66467125; Eh | |||
 | 7-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-42-p1 9a-cbujohnphos-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2819.26442620; Eh | |||
 | 7-Aug-2024 | /2k-pad3/2k-pad3-01-rxt 2k-pad3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.37846037; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-81-hc4 2g-pcy3-81-hc4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1942.54099442; Eh | |||
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-04-ts-c1-c2 9a-cbujohnphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.61569841; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-06-c2-h2o 2c-pph3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.28569834; Eh | |||
 | 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-14-ts-t1-t2 3c-phdavephos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2239.24360329; Eh | |||
 | 6-Aug-2024 | /9c-etjohnphos/9c-etjohnphos-02-ts-rxt-c1 9c-etjohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1801.23306208; Eh | |||
 | 6-Aug-2024 | /3f-davephos/3f-davephos-23-ts-c5-c6 3f-davephos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.74497648; Eh |
Results 2511-2520 of 5215 (Search time: 0.004 seconds).