Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-81-hc4 2j-ptbu3-81-hc4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1710.68484062; Eh | |||
 | 6-Aug-2024 | /3f-davephos/3f-davephos-25-ts-t5-t6 3f-davephos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2320.18974233; Eh | |||
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-43-t3-lig 9a-cbujohnphos-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2892.47064618; Eh | |||
 | 6-Aug-2024 | /3r-adbrettphos/3r-adbrettphos-08-c3-boh3 3r-adbrettphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3076.42013962; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-08-c3-boh3 3d-cyjohnphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2186.72795585; Eh | |||
 | 6-Aug-2024 | /3f-davephos/3f-davephos-00-lpdoh2 3f-davephos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3367.29210627; Eh | |||
 | 6-Aug-2024 | /2i-ptbu2cy/2i-ptbu2cy-84-lig 2i-ptbu2cy-84-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -890.13433577; Eh | |||
 | 6-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-07-ts-c2-c3 3m-tbudavephos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2168.21806549; Eh | |||
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-19-t3 9a-cbujohnphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1780.00105510; Eh | |||
 | 6-Aug-2024 | /9g-pet3/9g-pet3-21-t4 9g-pet3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1242.75848598; Eh |
Results 521-530 of 5215 (Search time: 0.002 seconds).