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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Jun-2024 | /gaussian_without_au C_BiPh | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D) | -2369.97166131; Eh | ||||
26-Jun-2024 | /gaussian_without_au A_Hex_n | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D) | -2223.69837380; Eh | ||||
26-Jun-2024 | /siesta_without_au CBiPh_Hex_PhSMe | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915 | Geometry optimization | GGAPBE | - | - | - | - | - | |
26-Jun-2024 | /siesta_without_au AHex_cis_n | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915 | Geometry optimization | GGAPBE | - | - | - | - | - | |
26-Jun-2024 | /siesta_without_au C_stilb | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - | |
26-Jun-2024 | /push_sequence 4 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - | |
3-Jan-2024 | /EMACs/closed-shell mo2_ni | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - | |
26-Jun-2024 | /gaussian_without_au/single_point_energy A_Stilb_cis | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM052X | DEF2TZVP | -2646.53555761; Eh | ||||
3-Jan-2024 | /EMACs/closed-shell mo2_fe | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - | |
3-Jan-2024 | /EMACs/spin-polarized mo3_npo | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - |
Results 121-130 of 195 (Search time: 0.003 seconds).
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- 120 GGAPBE
- 43 RPBEPBE
- 10 RPBE1PBE
- 4 RM052X
- 2 RHF
- 1 RDSDPBEP86-FC
- 1 RrevTPSSrevTPSS
- 1 RwB97XD